CAS 143016-69-7

1 2D Structure

CAS 143016-69-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3,5-dimethyl-4-nitropyridin-2-yl)methanol;hydrochloride

2.1.2 InChI

InChI=1S/C8H10N2O3.ClH/c1-5-3-9-7(4-11)6(2)8(5)10(12)13;/h3,11H,4H2,1-2H3;1H

2.1.3 InChI Key

XJBKLMJRLAGGFP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CN=C(C(=C1[N+](=O)[O-])C)CO.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 143016-69-7

2. (3,5-dimethyl-4-nitropyridin-2-yl)methanol;hydrochloride

3. Schembl7943678

4. Akos015909069

5. (3,5-dimethyl-4-nitropyridin-2-yl)methanolhydrochloride

6. 2-pyridinemethanol,3,5-dimethyl-4-nitro-,hydrochloride(1:1)

7. (3,5-dimethyl-4-nitropyridin-2-yl)methanol Hydrochloride

8. 2-pyridinemethanol,3,5-dimethyl-4-nitro-, Hydrochloride (1:1)

2.3 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₁ClN₂O₃
Molecular Weight	218.64 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	218.0458199 g/mol
Monoisotopic Mass	218.0458199 g/mol
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	192
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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