6-(bromomethyl)-2-cyano-3-ethylbenzoic acid

C11H10BrNO2 — CID 131625098

IUPAC6-(bromomethyl)-2-cyano-3-ethylbenzoic acid
SMILESCCc1ccc(CBr)c(C(=O)O)c1C#N
InChIInChI=1S/C11H10BrNO2/c1-2-7-3-4-8(5-12)10(11(14)15)9(7)6-13/h3-4H,2,5H2,1H3,(H,14,15)
InChIKeyUGYKXGKUFQIZTK-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.71
Rot. Bonds3

About 6-(bromomethyl)-2-cyano-3-ethylbenzoic acid

6-(bromomethyl)-2-cyano-3-ethylbenzoic acid (PubChem CID 131625098) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 6-(bromomethyl)-2-cyano-3-ethylbenzoic acid.

Molecular Properties

Compound Name6-(bromomethyl)-2-cyano-3-ethylbenzoic acid
PubChem CID131625098
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name6-(bromomethyl)-2-cyano-3-ethylbenzoic acid
SMILESCCc1ccc(CBr)c(C(=O)O)c1C#N
InChIInChI=1S/C11H10BrNO2/c1-2-7-3-4-8(5-12)10(11(14)15)9(7)6-13/h3-4H,2,5H2,1H3,(H,14,15)
InChIKeyUGYKXGKUFQIZTK-UHFFFAOYSA-N
XLogP2.71
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.71
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

2-cyano-3-ethyl-6-hydroxybenzoic acid
CID 118994597
2-cyano-6-ethyl-3-iodobenzoic acid
CID 118995787
3-chloro-2-cyano-6-ethylbenzoic acid
CID 130775405
2-(3-cyano-4-ethyl-2-hydroxyphenyl)acetic acid
CID 131527125
2-(2-cyano-3,6-diethylphenyl)acetic acid
CID 119014105
2-cyano-4-ethyl-3-hydroxybenzoic acid
CID 131073078
2-[3-(bromomethyl)-4-cyano-5-ethylphenyl]acetic acid
CID 131263491
ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate
CID 131459529
3-cyano-6-ethyl-2-methylbenzoic acid
CID 130951339
3-cyano-6-ethyl-2-sulfanylbenzoic acid
CID 131117972
3-cyano-4-ethyl-2-methoxybenzoic acid
CID 131530272
2-amino-3,6-diethylbenzonitrile;hydrochloride
CID 82013541

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-2-cyano-3-ethylbenzoic acid?
The IUPAC name of 6-(bromomethyl)-2-cyano-3-ethylbenzoic acid (CID 131625098) is 6-(bromomethyl)-2-cyano-3-ethylbenzoic acid.
What is the SMILES notation for 6-(bromomethyl)-2-cyano-3-ethylbenzoic acid?
The canonical SMILES for 6-(bromomethyl)-2-cyano-3-ethylbenzoic acid is CCc1ccc(CBr)c(C(=O)O)c1C#N.
What is the InChIKey of 6-(bromomethyl)-2-cyano-3-ethylbenzoic acid?
The InChIKey is UGYKXGKUFQIZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-2-7-3-4-8(5-12)10(11(14)15)9(7)6-13/h3-4H,2,5H2,1H3,(H,14,15).
What are the key properties of 6-(bromomethyl)-2-cyano-3-ethylbenzoic acid?
6-(bromomethyl)-2-cyano-3-ethylbenzoic acid has a molecular weight of 268.11 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-2-cyano-3-ethylbenzoic acid is sourced from PubChem (CID 131625098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).