5-(chloromethyl)-2-cyano-4-nitrobenzoic acid

C9H5ClN2O4 — CID 131489469

IUPAC5-(chloromethyl)-2-cyano-4-nitrobenzoic acid
SMILESN#Cc1cc([N+](=O)[O-])c(CCl)cc1C(=O)O
InChIInChI=1S/C9H5ClN2O4/c10-3-5-1-7(9(13)14)6(4-11)2-8(5)12(15)16/h1-2H,3H2,(H,13,14)
InChIKeyYAMAFJBONYBFTQ-UHFFFAOYSA-N
MW240.60 g/mol
LogP1.90
Rot. Bonds3

About 5-(chloromethyl)-2-cyano-4-nitrobenzoic acid

5-(chloromethyl)-2-cyano-4-nitrobenzoic acid (PubChem CID 131489469) has the molecular formula C9H5ClN2O4 and a molecular weight of 240.60 g/mol. Its IUPAC name is 5-(chloromethyl)-2-cyano-4-nitrobenzoic acid.

Molecular Properties

Compound Name5-(chloromethyl)-2-cyano-4-nitrobenzoic acid
PubChem CID131489469
Molecular FormulaC9H5ClN2O4
Molecular Weight240.60 g/mol
Exact Mass239.99
IUPAC Name5-(chloromethyl)-2-cyano-4-nitrobenzoic acid
SMILESN#Cc1cc([N+](=O)[O-])c(CCl)cc1C(=O)O
InChIInChI=1S/C9H5ClN2O4/c10-3-5-1-7(9(13)14)6(4-11)2-8(5)12(15)16/h1-2H,3H2,(H,13,14)
InChIKeyYAMAFJBONYBFTQ-UHFFFAOYSA-N
XLogP1.90
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.60
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-ethyl-5-nitrobenzoic acid
CID 119005455
4-(chloromethyl)-2-methoxy-5-nitrobenzonitrile
CID 171020512
5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid
CID 130868489
2-(chloromethyl)-4-iodo-5-nitrobenzonitrile
CID 171019368
4-cyano-5-fluoro-2-nitrobenzoic acid
CID 118460991
2-chloro-4-cyano-5-nitrobenzoic acid
CID 119016703
2-(bromomethyl)-5-cyano-4-nitrobenzoic acid
CID 131620243
methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate
CID 134646450
2-cyano-4-nitrobenzoic acid
CID 14468708
4-cyano-2-fluoro-5-nitrobenzoic acid
CID 45073549
5-(bromomethyl)-4-chloro-2-cyanobenzoic acid
CID 130868493
2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid
CID 118828134

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-cyano-4-nitrobenzoic acid?
The IUPAC name of 5-(chloromethyl)-2-cyano-4-nitrobenzoic acid (CID 131489469) is 5-(chloromethyl)-2-cyano-4-nitrobenzoic acid.
What is the SMILES notation for 5-(chloromethyl)-2-cyano-4-nitrobenzoic acid?
The canonical SMILES for 5-(chloromethyl)-2-cyano-4-nitrobenzoic acid is N#Cc1cc([N+](=O)[O-])c(CCl)cc1C(=O)O.
What is the InChIKey of 5-(chloromethyl)-2-cyano-4-nitrobenzoic acid?
The InChIKey is YAMAFJBONYBFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O4/c10-3-5-1-7(9(13)14)6(4-11)2-8(5)12(15)16/h1-2H,3H2,(H,13,14).
What are the key properties of 5-(chloromethyl)-2-cyano-4-nitrobenzoic acid?
5-(chloromethyl)-2-cyano-4-nitrobenzoic acid has a molecular weight of 240.60 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-cyano-4-nitrobenzoic acid is sourced from PubChem (CID 131489469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).