2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid

C9H5ClN2O4 — CID 131611730

IUPAC2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid
SMILESN#Cc1c(CC(=O)O)ccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H5ClN2O4/c10-9-6(4-11)5(3-8(13)14)1-2-7(9)12(15)16/h1-2H,3H2,(H,13,14)
InChIKeyURDZLMOQQYMJQJ-UHFFFAOYSA-N
MW240.60 g/mol
LogP1.75
Rot. Bonds3

About 2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid

2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid (PubChem CID 131611730) has the molecular formula C9H5ClN2O4 and a molecular weight of 240.60 g/mol. Its IUPAC name is 2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid
PubChem CID131611730
Molecular FormulaC9H5ClN2O4
Molecular Weight240.60 g/mol
Exact Mass239.99
IUPAC Name2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid
SMILESN#Cc1c(CC(=O)O)ccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H5ClN2O4/c10-9-6(4-11)5(3-8(13)14)1-2-7(9)12(15)16/h1-2H,3H2,(H,13,14)
InChIKeyURDZLMOQQYMJQJ-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-(2,6-dichloro-3-nitrophenyl)acetic acid
CID 54265437
2-(4-bromo-2-cyano-3-nitrophenyl)acetic acid
CID 118823200
2-(3-chloro-4-cyano-2-nitrophenyl)acetic acid
CID 131611729
2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid
CID 118828134
2-chloro-6-cyano-3-nitrobenzoic acid
CID 131489315
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
2,3-dichloro-4-nitrobenzonitrile
CID 18980576
2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid
CID 134615279
3-chloro-2-methyl-4-nitrobenzonitrile
CID 130952472
methyl 2-(5-chloro-2-cyano-3-nitrophenyl)acetate
CID 171029961
(2,3-dichloro-4-nitrophenyl)methanamine
CID 119010941
2-(2,6-dichloro-3-cyanophenyl)acetic acid
CID 121278950

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid?
The IUPAC name of 2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid (CID 131611730) is 2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid?
The canonical SMILES for 2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid is N#Cc1c(CC(=O)O)ccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid?
The InChIKey is URDZLMOQQYMJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O4/c10-9-6(4-11)5(3-8(13)14)1-2-7(9)12(15)16/h1-2H,3H2,(H,13,14).
What are the key properties of 2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid?
2-(3-chloro-2-cyano-4-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-(3-chloro-2-cyano-4-nitrophenyl)acetic acid is sourced from PubChem (CID 131611730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).