CAS 874831-34-2

1 2D Structure

CAS 874831-34-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-iodo-4-methoxyquinoline

2.1.2 InChI

InChI=1S/C10H8INO/c1-13-9-5-6-12-10-7(9)3-2-4-8(10)11/h2-6H,1H3

2.1.3 InChI Key

MPIDPHDYEMNABY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C2C=CC=C(C2=NC=C1)I

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 874831-34-2

2. Schembl12042114

3. Zinc95616812

4. Sb69406

5. Am807836

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₈INO
Molecular Weight	285.08 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	284.96506 g/mol
Monoisotopic Mass	284.96506 g/mol
Topological Polar Surface Area	22.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	176
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	1

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