2-(cyanomethyl)-4-nitrobenzoic acid

C9H6N2O4 — CID 70395792

IUPAC2-(cyanomethyl)-4-nitrobenzoic acid
SMILESN#CCc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C9H6N2O4/c10-4-3-6-5-7(11(14)15)1-2-8(6)9(12)13/h1-2,5H,3H2,(H,12,13)
InChIKeyDVRKQRDJBOCYRF-UHFFFAOYSA-N
MW206.16 g/mol
LogP1.36
Rot. Bonds3

About 2-(cyanomethyl)-4-nitrobenzoic acid

2-(cyanomethyl)-4-nitrobenzoic acid (PubChem CID 70395792) has the molecular formula C9H6N2O4 and a molecular weight of 206.16 g/mol. Its IUPAC name is 2-(cyanomethyl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(cyanomethyl)-4-nitrobenzoic acid
PubChem CID70395792
Molecular FormulaC9H6N2O4
Molecular Weight206.16 g/mol
Exact Mass206.03
IUPAC Name2-(cyanomethyl)-4-nitrobenzoic acid
SMILESN#CCc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C9H6N2O4/c10-4-3-6-5-7(11(14)15)1-2-8(6)9(12)13/h1-2,5H,3H2,(H,12,13)
InChIKeyDVRKQRDJBOCYRF-UHFFFAOYSA-N
XLogP1.36
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 51.36
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-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
2-cyano-4-nitrobenzoic acid
CID 14468708
4-chloro-2-(cyanomethyl)benzoic acid
CID 12603203
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-(3-hydroxyprop-1-ynyl)-4-nitrobenzoic acid
CID 169485707
2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid
CID 53225331
2-[[[3-[4-(cyanomethyl)-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]amino]methyl]-4-nitrobenzoic acid
CID 155212182
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
2-(2-carboxy-5-nitrophenyl)propanedioic acid
CID 10707057

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-4-nitrobenzoic acid?
The IUPAC name of 2-(cyanomethyl)-4-nitrobenzoic acid (CID 70395792) is 2-(cyanomethyl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(cyanomethyl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(cyanomethyl)-4-nitrobenzoic acid is N#CCc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-(cyanomethyl)-4-nitrobenzoic acid?
The InChIKey is DVRKQRDJBOCYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4/c10-4-3-6-5-7(11(14)15)1-2-8(6)9(12)13/h1-2,5H,3H2,(H,12,13).
What are the key properties of 2-(cyanomethyl)-4-nitrobenzoic acid?
2-(cyanomethyl)-4-nitrobenzoic acid has a molecular weight of 206.16 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-4-nitrobenzoic acid is sourced from PubChem (CID 70395792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).