3-bromo-5-(chloromethyl)-2-cyanobenzoic acid

C9H5BrClNO2 — CID 130849264

IUPAC3-bromo-5-(chloromethyl)-2-cyanobenzoic acid
SMILESN#Cc1c(Br)cc(CCl)cc1C(=O)O
InChIInChI=1S/C9H5BrClNO2/c10-8-2-5(3-11)1-6(9(13)14)7(8)4-12/h1-2H,3H2,(H,13,14)
InChIKeyUMMKTORVDIMCBH-UHFFFAOYSA-N
MW274.50 g/mol
LogP2.76
Rot. Bonds2

About 3-bromo-5-(chloromethyl)-2-cyanobenzoic acid

3-bromo-5-(chloromethyl)-2-cyanobenzoic acid (PubChem CID 130849264) has the molecular formula C9H5BrClNO2 and a molecular weight of 274.50 g/mol. Its IUPAC name is 3-bromo-5-(chloromethyl)-2-cyanobenzoic acid.

Molecular Properties

Compound Name3-bromo-5-(chloromethyl)-2-cyanobenzoic acid
PubChem CID130849264
Molecular FormulaC9H5BrClNO2
Molecular Weight274.50 g/mol
Exact Mass272.92
IUPAC Name3-bromo-5-(chloromethyl)-2-cyanobenzoic acid
SMILESN#Cc1c(Br)cc(CCl)cc1C(=O)O
InChIInChI=1S/C9H5BrClNO2/c10-8-2-5(3-11)1-6(9(13)14)7(8)4-12/h1-2H,3H2,(H,13,14)
InChIKeyUMMKTORVDIMCBH-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(chloromethyl)-2-cyanobenzoic acid?
The IUPAC name of 3-bromo-5-(chloromethyl)-2-cyanobenzoic acid (CID 130849264) is 3-bromo-5-(chloromethyl)-2-cyanobenzoic acid.
What is the SMILES notation for 3-bromo-5-(chloromethyl)-2-cyanobenzoic acid?
The canonical SMILES for 3-bromo-5-(chloromethyl)-2-cyanobenzoic acid is N#Cc1c(Br)cc(CCl)cc1C(=O)O.
What is the InChIKey of 3-bromo-5-(chloromethyl)-2-cyanobenzoic acid?
The InChIKey is UMMKTORVDIMCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO2/c10-8-2-5(3-11)1-6(9(13)14)7(8)4-12/h1-2H,3H2,(H,13,14).
What are the key properties of 3-bromo-5-(chloromethyl)-2-cyanobenzoic acid?
3-bromo-5-(chloromethyl)-2-cyanobenzoic acid has a molecular weight of 274.50 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(chloromethyl)-2-cyanobenzoic acid is sourced from PubChem (CID 130849264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).