3-(1-bromoethyl)-4-cyanobenzoic acid

C10H8BrNO2 — CID 68517413

IUPAC3-(1-bromoethyl)-4-cyanobenzoic acid
SMILESCC(Br)c1cc(C(=O)O)ccc1C#N
InChIInChI=1S/C10H8BrNO2/c1-6(11)9-4-7(10(13)14)2-3-8(9)5-12/h2-4,6H,1H3,(H,13,14)
InChIKeyWXYJJEUMMFPFRE-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.71
Rot. Bonds2

About 3-(1-bromoethyl)-4-cyanobenzoic acid

3-(1-bromoethyl)-4-cyanobenzoic acid (PubChem CID 68517413) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 3-(1-bromoethyl)-4-cyanobenzoic acid.

Molecular Properties

Compound Name3-(1-bromoethyl)-4-cyanobenzoic acid
PubChem CID68517413
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name3-(1-bromoethyl)-4-cyanobenzoic acid
SMILESCC(Br)c1cc(C(=O)O)ccc1C#N
InChIInChI=1S/C10H8BrNO2/c1-6(11)9-4-7(10(13)14)2-3-8(9)5-12/h2-4,6H,1H3,(H,13,14)
InChIKeyWXYJJEUMMFPFRE-UHFFFAOYSA-N
XLogP2.71
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
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

4-bromo-2-[(1R)-1-bromoethyl]benzonitrile
CID 125469489
3-cyano-4-(1-sulfanylethoxy)benzoic acid
CID 151714235
4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid
CID 174517162
3-cyano-4-methylbenzoic acid
CID 10012188
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile
CID 131399567
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
3-cyano-4-(methylamino)benzoic acid
CID 131012409
3-(1-hydroxyethyl)-4-methylbenzoic acid
CID 83387982
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282
(2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid
CID 131211264
2-(2-cyano-4-fluorophenyl)propanoic acid
CID 130135521

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromoethyl)-4-cyanobenzoic acid?
The IUPAC name of 3-(1-bromoethyl)-4-cyanobenzoic acid (CID 68517413) is 3-(1-bromoethyl)-4-cyanobenzoic acid.
What is the SMILES notation for 3-(1-bromoethyl)-4-cyanobenzoic acid?
The canonical SMILES for 3-(1-bromoethyl)-4-cyanobenzoic acid is CC(Br)c1cc(C(=O)O)ccc1C#N.
What is the InChIKey of 3-(1-bromoethyl)-4-cyanobenzoic acid?
The InChIKey is WXYJJEUMMFPFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-6(11)9-4-7(10(13)14)2-3-8(9)5-12/h2-4,6H,1H3,(H,13,14).
What are the key properties of 3-(1-bromoethyl)-4-cyanobenzoic acid?
3-(1-bromoethyl)-4-cyanobenzoic acid has a molecular weight of 254.08 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethyl)-4-cyanobenzoic acid is sourced from PubChem (CID 68517413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).