2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid

C12H12BrNO2 — CID 131262377

IUPAC2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid
SMILESCCc1cc(CC(=O)O)cc(C#N)c1CBr
InChIInChI=1S/C12H12BrNO2/c1-2-9-3-8(5-12(15)16)4-10(7-14)11(9)6-13/h3-4H,2,5-6H2,1H3,(H,15,16)
InChIKeyJFPWTESADWSBSE-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.64
Rot. Bonds4

About 2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid

2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid (PubChem CID 131262377) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid
PubChem CID131262377
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid
SMILESCCc1cc(CC(=O)O)cc(C#N)c1CBr
InChIInChI=1S/C12H12BrNO2/c1-2-9-3-8(5-12(15)16)4-10(7-14)11(9)6-13/h3-4H,2,5-6H2,1H3,(H,15,16)
InChIKeyJFPWTESADWSBSE-UHFFFAOYSA-N
XLogP2.64
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(bromomethyl)-4-cyano-5-ethylphenyl]acetic acid
CID 131263491
2-[2-(bromomethyl)-3-cyano-5-sulfanylphenyl]acetic acid
CID 134640259
ethyl 2-[4-(aminomethyl)-3-cyano-5-ethylphenyl]acetate
CID 134652047
2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid
CID 135742992
ethyl 2-[3-cyano-5-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134614616
ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate
CID 134650671
2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid
CID 117295414
2-[5-(bromomethyl)-4-cyano-6-(difluoromethyl)-2-pyridinyl]acetic acid
CID 133106578
2-[2-cyano-4-(difluoromethoxy)-6-ethylphenyl]acetic acid
CID 135742926
2-(4-chloro-3-cyano-5-fluorophenyl)acetic acid
CID 118816538
2-cyano-4-ethyl-6-(hydroxymethyl)benzoic acid
CID 131315287
2-(5-chloro-4-cyano-2-ethylphenyl)acetic acid
CID 131410900

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid?
The IUPAC name of 2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid (CID 131262377) is 2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid?
The canonical SMILES for 2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid is CCc1cc(CC(=O)O)cc(C#N)c1CBr.
What is the InChIKey of 2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid?
The InChIKey is JFPWTESADWSBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-2-9-3-8(5-12(15)16)4-10(7-14)11(9)6-13/h3-4H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid?
2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid has a molecular weight of 282.14 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid is sourced from PubChem (CID 131262377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).