CAS 4185-55-1

1 2D Structure

CAS 4185-55-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-bromo-2-nitronaphthalene

2.1.2 InChI

InChI=1S/C10H6BrNO2/c11-10-8-4-2-1-3-7(8)5-6-9(10)12(13)14/h1-6H

2.1.3 InChI Key

LEHBLKHJWCNXKQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C=CC(=C2Br)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4185-55-1

2. Mfcd00971807

3. Nitrobromnaphtalin

4. 1-brom-2-nitronaphthalin

5. Schembl9489459

6. Dtxsid10409227

7. Zinc5518379

8. Akos028114910

9. Cs-12586

10. Sy096837

11. Cs-0161711

12. A854276

2.3 Create Date

2005-09-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₆BrNO₂
Molecular Weight	252.06 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	250.95819 g/mol
Monoisotopic Mass	250.95819 g/mol
Topological Polar Surface Area	45.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	229
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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