3-chloro-6-(chloromethyl)-2-cyanobenzoic acid

C9H5Cl2NO2 — CID 130848171

IUPAC3-chloro-6-(chloromethyl)-2-cyanobenzoic acid
SMILESN#Cc1c(Cl)ccc(CCl)c1C(=O)O
InChIInChI=1S/C9H5Cl2NO2/c10-3-5-1-2-7(11)6(4-12)8(5)9(13)14/h1-2H,3H2,(H,13,14)
InChIKeyQOXXNKFVAFGFMV-UHFFFAOYSA-N
MW230.05 g/mol
LogP2.65
Rot. Bonds2

About 3-chloro-6-(chloromethyl)-2-cyanobenzoic acid

3-chloro-6-(chloromethyl)-2-cyanobenzoic acid (PubChem CID 130848171) has the molecular formula C9H5Cl2NO2 and a molecular weight of 230.05 g/mol. Its IUPAC name is 3-chloro-6-(chloromethyl)-2-cyanobenzoic acid.

Molecular Properties

Compound Name3-chloro-6-(chloromethyl)-2-cyanobenzoic acid
PubChem CID130848171
Molecular FormulaC9H5Cl2NO2
Molecular Weight230.05 g/mol
Exact Mass228.97
IUPAC Name3-chloro-6-(chloromethyl)-2-cyanobenzoic acid
SMILESN#Cc1c(Cl)ccc(CCl)c1C(=O)O
InChIInChI=1S/C9H5Cl2NO2/c10-3-5-1-2-7(11)6(4-12)8(5)9(13)14/h1-2H,3H2,(H,13,14)
InChIKeyQOXXNKFVAFGFMV-UHFFFAOYSA-N
XLogP2.65
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.05
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-cyano-6-ethylbenzoic acid
CID 130775405
3-(chloromethyl)-2-cyano-6-sulfanylbenzoic acid
CID 130775278
3-chloro-6-(chloromethyl)-2-cyanobenzenesulfonyl chloride
CID 131523688
methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate
CID 131608915
3-(chloromethyl)-6-cyano-2-sulfanylbenzoic acid
CID 130981743
4-(chloromethyl)-2-cyano-3-methylbenzoic acid
CID 130848817
6-(bromomethyl)-2-cyano-3-ethylbenzoic acid
CID 131625098
methyl 6-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 131401645
ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650951
ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate
CID 134650182
2-cyano-6-ethyl-3-iodobenzoic acid
CID 118995787
ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate
CID 134653059

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(chloromethyl)-2-cyanobenzoic acid?
The IUPAC name of 3-chloro-6-(chloromethyl)-2-cyanobenzoic acid (CID 130848171) is 3-chloro-6-(chloromethyl)-2-cyanobenzoic acid.
What is the SMILES notation for 3-chloro-6-(chloromethyl)-2-cyanobenzoic acid?
The canonical SMILES for 3-chloro-6-(chloromethyl)-2-cyanobenzoic acid is N#Cc1c(Cl)ccc(CCl)c1C(=O)O.
What is the InChIKey of 3-chloro-6-(chloromethyl)-2-cyanobenzoic acid?
The InChIKey is QOXXNKFVAFGFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2NO2/c10-3-5-1-2-7(11)6(4-12)8(5)9(13)14/h1-2H,3H2,(H,13,14).
What are the key properties of 3-chloro-6-(chloromethyl)-2-cyanobenzoic acid?
3-chloro-6-(chloromethyl)-2-cyanobenzoic acid has a molecular weight of 230.05 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(chloromethyl)-2-cyanobenzoic acid is sourced from PubChem (CID 130848171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).