2,3-dichloro-4-cyanobenzoic acid

C8H3Cl2NO2 — CID 123228484

IUPAC2,3-dichloro-4-cyanobenzoic acid
SMILESN#Cc1ccc(C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C8H3Cl2NO2/c9-6-4(3-11)1-2-5(7(6)10)8(12)13/h1-2H,(H,12,13)
InChIKeyXBFTTWRINDXVRH-UHFFFAOYSA-N
MW216.02 g/mol
LogP2.56
Rot. Bonds1

About 2,3-dichloro-4-cyanobenzoic acid

2,3-dichloro-4-cyanobenzoic acid (PubChem CID 123228484) has the molecular formula C8H3Cl2NO2 and a molecular weight of 216.02 g/mol. Its IUPAC name is 2,3-dichloro-4-cyanobenzoic acid.

Molecular Properties

Compound Name2,3-dichloro-4-cyanobenzoic acid
PubChem CID123228484
Molecular FormulaC8H3Cl2NO2
Molecular Weight216.02 g/mol
Exact Mass214.95
IUPAC Name2,3-dichloro-4-cyanobenzoic acid
SMILESN#Cc1ccc(C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C8H3Cl2NO2/c9-6-4(3-11)1-2-5(7(6)10)8(12)13/h1-2H,(H,12,13)
InChIKeyXBFTTWRINDXVRH-UHFFFAOYSA-N
XLogP2.56
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.02
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-cyano-3-methoxybenzoic acid
CID 119007461
4-(2-bromoacetyl)-2,3-dichlorobenzonitrile
CID 171008228
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
4-cyano-3-hydroxy-2-sulfanylbenzoic acid
CID 118827920
4-cyano-2,3-dimethylbenzoic acid
CID 68515809
6-amino-2-chloro-3-cyanobenzoic acid
CID 171018725
sodium;hydride;2,3,4-trichlorobenzoic acid
CID 174433618
4-cyano-2,3-bis(trifluoromethyl)benzoic acid
CID 118815279
4-acetyl-2-chloro-3-nitrobenzonitrile
CID 171005408
2-(chloromethyl)-4-cyano-3-ethylbenzoic acid
CID 131604240
4-acetyl-3-chloro-2-iodobenzonitrile
CID 171009684
2-(2,6-dichloro-3-cyanophenyl)acetic acid
CID 121278950

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-cyanobenzoic acid?
The IUPAC name of 2,3-dichloro-4-cyanobenzoic acid (CID 123228484) is 2,3-dichloro-4-cyanobenzoic acid.
What is the SMILES notation for 2,3-dichloro-4-cyanobenzoic acid?
The canonical SMILES for 2,3-dichloro-4-cyanobenzoic acid is N#Cc1ccc(C(=O)O)c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-4-cyanobenzoic acid?
The InChIKey is XBFTTWRINDXVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2NO2/c9-6-4(3-11)1-2-5(7(6)10)8(12)13/h1-2H,(H,12,13).
What are the key properties of 2,3-dichloro-4-cyanobenzoic acid?
2,3-dichloro-4-cyanobenzoic acid has a molecular weight of 216.02 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-cyanobenzoic acid is sourced from PubChem (CID 123228484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).