3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid

C11H10BrNO2 — CID 82305003

IUPAC3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid
SMILESCc1ccc(C(C#N)CC(=O)O)c(Br)c1
InChIInChI=1S/C11H10BrNO2/c1-7-2-3-9(10(12)4-7)8(6-13)5-11(14)15/h2-4,8H,5H2,1H3,(H,14,15)
InChIKeyIPSWXKXQPNDXPM-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.84
Rot. Bonds3

About 3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid

3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid (PubChem CID 82305003) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid
PubChem CID82305003
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid
SMILESCc1ccc(C(C#N)CC(=O)O)c(Br)c1
InChIInChI=1S/C11H10BrNO2/c1-7-2-3-9(10(12)4-7)8(6-13)5-11(14)15/h2-4,8H,5H2,1H3,(H,14,15)
InChIKeyIPSWXKXQPNDXPM-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromophenyl)-3-cyanopropanoic acid
CID 82298706
(3R)-3-cyano-3-(2,4-dichlorophenyl)propanoic acid
CID 92982599
(2S)-2-amino-2-(2-bromo-4-methylphenyl)acetonitrile
CID 130055180
4-(2-bromo-4-methylphenyl)-4-chlorobutanoic acid
CID 103440161
3-cyano-3-(2,5-dichlorophenyl)propanoic acid
CID 82294017
3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid
CID 82129347
(3R)-3-cyano-3-pyridin-4-ylpropanoic acid
CID 94827088
(3S)-3-[2-bromo-4-(trifluoromethyl)phenyl]-3-(4-methylphenyl)propanoic acid
CID 125467495
1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 105004288
bis(2-bromo-4-methylphenyl)methanamine
CID 139840771
4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 81110667
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol
CID 171261706

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid?
The IUPAC name of 3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid (CID 82305003) is 3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid.
What is the SMILES notation for 3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid?
The canonical SMILES for 3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid is Cc1ccc(C(C#N)CC(=O)O)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid?
The InChIKey is IPSWXKXQPNDXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-7-2-3-9(10(12)4-7)8(6-13)5-11(14)15/h2-4,8H,5H2,1H3,(H,14,15).
What are the key properties of 3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid?
3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid has a molecular weight of 268.11 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid is sourced from PubChem (CID 82305003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).