5-(bromomethyl)-4-chloro-2-cyanobenzoic acid

C9H5BrClNO2 — CID 130868493

IUPAC5-(bromomethyl)-4-chloro-2-cyanobenzoic acid
SMILESN#Cc1cc(Cl)c(CBr)cc1C(=O)O
InChIInChI=1S/C9H5BrClNO2/c10-3-5-1-7(9(13)14)6(4-12)2-8(5)11/h1-2H,3H2,(H,13,14)
InChIKeyZIXQGAYDANIFKO-UHFFFAOYSA-N
MW274.50 g/mol
LogP2.80
Rot. Bonds2

About 5-(bromomethyl)-4-chloro-2-cyanobenzoic acid

5-(bromomethyl)-4-chloro-2-cyanobenzoic acid (PubChem CID 130868493) has the molecular formula C9H5BrClNO2 and a molecular weight of 274.50 g/mol. Its IUPAC name is 5-(bromomethyl)-4-chloro-2-cyanobenzoic acid.

Molecular Properties

Compound Name5-(bromomethyl)-4-chloro-2-cyanobenzoic acid
PubChem CID130868493
Molecular FormulaC9H5BrClNO2
Molecular Weight274.50 g/mol
Exact Mass272.92
IUPAC Name5-(bromomethyl)-4-chloro-2-cyanobenzoic acid
SMILESN#Cc1cc(Cl)c(CBr)cc1C(=O)O
InChIInChI=1S/C9H5BrClNO2/c10-3-5-1-7(9(13)14)6(4-12)2-8(5)11/h1-2H,3H2,(H,13,14)
InChIKeyZIXQGAYDANIFKO-UHFFFAOYSA-N
XLogP2.80
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.50
LogP ≤ 52.80
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

methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate
CID 131305925
5-amino-4-chloro-2-cyanobenzoic acid
CID 171018667
5-(aminomethyl)-2-chloro-4-cyanobenzoic acid
CID 131027958
5-(chloromethyl)-2-cyano-4-nitrobenzoic acid
CID 131489469
2-(bromomethyl)-5-cyano-4-nitrobenzoic acid
CID 131620243
2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid
CID 171020640
2-(4-chloro-2-cyano-5-ethylphenyl)acetic acid
CID 118811192
5-bromo-2-cyano-4-hydroxybenzoic acid
CID 121227775
2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid
CID 131214022
2-cyano-4-ethyl-5-iodobenzoic acid
CID 131072104
2-bromo-5-cyano-4-ethylbenzoic acid
CID 119006818
5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid
CID 130868489

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-4-chloro-2-cyanobenzoic acid?
The IUPAC name of 5-(bromomethyl)-4-chloro-2-cyanobenzoic acid (CID 130868493) is 5-(bromomethyl)-4-chloro-2-cyanobenzoic acid.
What is the SMILES notation for 5-(bromomethyl)-4-chloro-2-cyanobenzoic acid?
The canonical SMILES for 5-(bromomethyl)-4-chloro-2-cyanobenzoic acid is N#Cc1cc(Cl)c(CBr)cc1C(=O)O.
What is the InChIKey of 5-(bromomethyl)-4-chloro-2-cyanobenzoic acid?
The InChIKey is ZIXQGAYDANIFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO2/c10-3-5-1-7(9(13)14)6(4-12)2-8(5)11/h1-2H,3H2,(H,13,14).
What are the key properties of 5-(bromomethyl)-4-chloro-2-cyanobenzoic acid?
5-(bromomethyl)-4-chloro-2-cyanobenzoic acid has a molecular weight of 274.50 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4-chloro-2-cyanobenzoic acid is sourced from PubChem (CID 130868493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).