2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid

C9H5ClN2O4 — CID 118828134

IUPAC2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid
SMILESN#Cc1cc(Cl)cc([N+](=O)[O-])c1CC(=O)O
InChIInChI=1S/C9H5ClN2O4/c10-6-1-5(4-11)7(3-9(13)14)8(2-6)12(15)16/h1-2H,3H2,(H,13,14)
InChIKeyDWFXWQXYZWRCLJ-UHFFFAOYSA-N
MW240.60 g/mol
LogP1.75
Rot. Bonds3

About 2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid

2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid (PubChem CID 118828134) has the molecular formula C9H5ClN2O4 and a molecular weight of 240.60 g/mol. Its IUPAC name is 2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid
PubChem CID118828134
Molecular FormulaC9H5ClN2O4
Molecular Weight240.60 g/mol
Exact Mass239.99
IUPAC Name2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid
SMILESN#Cc1cc(Cl)cc([N+](=O)[O-])c1CC(=O)O
InChIInChI=1S/C9H5ClN2O4/c10-6-1-5(4-11)7(3-9(13)14)8(2-6)12(15)16/h1-2H,3H2,(H,13,14)
InChIKeyDWFXWQXYZWRCLJ-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
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-acetyl-5-chloro-3-nitrobenzonitrile
CID 171005096
2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid
CID 131611730
2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid
CID 134615279
methyl 2-(4-bromo-2-cyano-6-nitrophenyl)acetate
CID 134635231
methyl 2-(5-chloro-2-cyano-3-nitrophenyl)acetate
CID 171029961
2-(3-chloro-4-cyano-2-nitrophenyl)acetic acid
CID 131611729
(2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate
CID 54049022
2-[4-(aminomethyl)-2-chloro-6-cyanophenyl]acetic acid
CID 134655781
2-cyano-N-(2,4-dichloro-6-nitrophenyl)acetamide
CID 168520258
5-(chloromethyl)-2-cyano-4-nitrobenzoic acid
CID 131489469
2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid
CID 171002728
2-chloro-4-cyano-5-nitrobenzoic acid
CID 119016703

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid?
The IUPAC name of 2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid (CID 118828134) is 2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid?
The canonical SMILES for 2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid is N#Cc1cc(Cl)cc([N+](=O)[O-])c1CC(=O)O.
What is the InChIKey of 2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid?
The InChIKey is DWFXWQXYZWRCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O4/c10-6-1-5(4-11)7(3-9(13)14)8(2-6)12(15)16/h1-2H,3H2,(H,13,14).
What are the key properties of 2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid?
2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid has a molecular weight of 240.60 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid is sourced from PubChem (CID 118828134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).