2-(3-cyanophenyl)-4-nitrobenzoic acid

C14H8N2O4 — CID 53225069

IUPAC2-(3-cyanophenyl)-4-nitrobenzoic acid
SMILESN#Cc1cccc(-c2cc([N+](=O)[O-])ccc2C(=O)O)c1
InChIInChI=1S/C14H8N2O4/c15-8-9-2-1-3-10(6-9)13-7-11(16(19)20)4-5-12(13)14(17)18/h1-7H,(H,17,18)
InChIKeyZADRGPNQKIJEAT-UHFFFAOYSA-N
MW268.23 g/mol
LogP2.83
Rot. Bonds3

About 2-(3-cyanophenyl)-4-nitrobenzoic acid

2-(3-cyanophenyl)-4-nitrobenzoic acid (PubChem CID 53225069) has the molecular formula C14H8N2O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-cyanophenyl)-4-nitrobenzoic acid
PubChem CID53225069
Molecular FormulaC14H8N2O4
Molecular Weight268.23 g/mol
Exact Mass268.05
IUPAC Name2-(3-cyanophenyl)-4-nitrobenzoic acid
SMILESN#Cc1cccc(-c2cc([N+](=O)[O-])ccc2C(=O)O)c1
InChIInChI=1S/C14H8N2O4/c15-8-9-2-1-3-10(6-9)13-7-11(16(19)20)4-5-12(13)14(17)18/h1-7H,(H,17,18)
InChIKeyZADRGPNQKIJEAT-UHFFFAOYSA-N
XLogP2.83
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-4-nitrobenzoic acid
CID 14468708
2-(4-chlorophenyl)-4-nitrobenzoic acid
CID 53225851
4-(5-nitro-2-phenylphenyl)phthalic acid
CID 175116891
2-(3-cyanophenyl)-5-methylbenzoic acid
CID 53225050
2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid
CID 53225568
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
2-iodo-5-nitrobenzoic acid
CID 3848745
2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid
CID 53226908
bis(4-nitrophthalic acid);zirconium
CID 5176883
4-chloro-2-(4-nitrophenyl)benzoic acid
CID 175503510
2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid
CID 53225331
3-(2-methyl-5-nitrophenyl)benzoic acid
CID 82039488

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-4-nitrobenzoic acid?
The IUPAC name of 2-(3-cyanophenyl)-4-nitrobenzoic acid (CID 53225069) is 2-(3-cyanophenyl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(3-cyanophenyl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(3-cyanophenyl)-4-nitrobenzoic acid is N#Cc1cccc(-c2cc([N+](=O)[O-])ccc2C(=O)O)c1.
What is the InChIKey of 2-(3-cyanophenyl)-4-nitrobenzoic acid?
The InChIKey is ZADRGPNQKIJEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O4/c15-8-9-2-1-3-10(6-9)13-7-11(16(19)20)4-5-12(13)14(17)18/h1-7H,(H,17,18).
What are the key properties of 2-(3-cyanophenyl)-4-nitrobenzoic acid?
2-(3-cyanophenyl)-4-nitrobenzoic acid has a molecular weight of 268.23 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)-4-nitrobenzoic acid is sourced from PubChem (CID 53225069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).