1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-formyl-2-nitrobenzonitrile

2.1.2 InChI

InChI=1S/C8H4N2O3/c9-4-6-2-1-3-7(5-11)8(6)10(12)13/h1-3,5H

2.1.3 InChI Key

HUGYRUWVKNAJOH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 3-formyl-2-nitrobenzonitrile

2. 114344-00-2

3. Schembl9685477

4. Hugyruwvknajoh-uhfffaoysa-n

5. Cl9233

6. Mfcd28053779

7. As-46253

8. Cs-0451591

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₈H₄N₂O₃
Molecular Weight	176.13 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	86.7
Heavy Atom Count	13
Formal Charge	0
Complexity	262
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

CAS 114344-00-2