3-(2-cyano-4-methylphenyl)prop-2-enoic acid

C11H9NO2 — CID 67162304

IUPAC3-(2-cyano-4-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)c(C#N)c1
InChIInChI=1S/C11H9NO2/c1-8-2-3-9(4-5-11(13)14)10(6-8)7-12/h2-6H,1H3,(H,13,14)
InChIKeyRMFSESLLMDXTNB-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.96
Rot. Bonds2

About 3-(2-cyano-4-methylphenyl)prop-2-enoic acid

3-(2-cyano-4-methylphenyl)prop-2-enoic acid (PubChem CID 67162304) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 3-(2-cyano-4-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-cyano-4-methylphenyl)prop-2-enoic acid
PubChem CID67162304
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name3-(2-cyano-4-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)c(C#N)c1
InChIInChI=1S/C11H9NO2/c1-8-2-3-9(4-5-11(13)14)10(6-8)7-12/h2-6H,1H3,(H,13,14)
InChIKeyRMFSESLLMDXTNB-UHFFFAOYSA-N
XLogP1.96
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid
CID 171017147
3-[2-cyano-4-(2-hydroxybutyl)phenyl]prop-2-enoic acid
CID 57310349
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid
CID 73178070
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
3-(4-methyl-2-phenylphenyl)prop-2-enoic acid
CID 151863376
(E)-3-(4-methyl-2-propanoylphenyl)prop-2-enoic acid
CID 134615397
(E)-3-(4-cyano-5-methoxy-2-methylphenyl)prop-2-enoic acid
CID 171026818
(E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018017
3-(4-cyano-2-ethylphenyl)prop-2-enoic acid
CID 70560311
(E)-3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171028857

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-cyano-4-methylphenyl)prop-2-enoic acid (CID 67162304) is 3-(2-cyano-4-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-cyano-4-methylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-cyano-4-methylphenyl)prop-2-enoic acid is Cc1ccc(C=CC(=O)O)c(C#N)c1.
What is the InChIKey of 3-(2-cyano-4-methylphenyl)prop-2-enoic acid?
The InChIKey is RMFSESLLMDXTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-8-2-3-9(4-5-11(13)14)10(6-8)7-12/h2-6H,1H3,(H,13,14).
What are the key properties of 3-(2-cyano-4-methylphenyl)prop-2-enoic acid?
3-(2-cyano-4-methylphenyl)prop-2-enoic acid has a molecular weight of 187.20 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 67162304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).