2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid

C13H11NO2 — CID 78648562

IUPAC2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid
SMILESCC(=Cc1ccccc1)C=C(C#N)C(=O)O
InChIInChI=1S/C13H11NO2/c1-10(8-12(9-14)13(15)16)7-11-5-3-2-4-6-11/h2-8H,1H3,(H,15,16)
InChIKeySSXRXHQGTOPZBS-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.62
Rot. Bonds3

About 2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid

2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid (PubChem CID 78648562) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid
PubChem CID78648562
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid
SMILESCC(=Cc1ccccc1)C=C(C#N)C(=O)O
InChIInChI=1S/C13H11NO2/c1-10(8-12(9-14)13(15)16)7-11-5-3-2-4-6-11/h2-8H,1H3,(H,15,16)
InChIKeySSXRXHQGTOPZBS-UHFFFAOYSA-N
XLogP2.62
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-2-cyano-4-methyl-5-phenylpenta-2,4-dienamide
CID 6069826
(2E,4E)-2-(2-methoxybenzoyl)-4-methyl-5-phenylpenta-2,4-dienenitrile
CID 9336325
2-cyano-N,N-dimethyl-3-phenylprop-2-enamide
CID 71357997
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile
CID 2435962
2-benzylidene-4-methylpent-3-enenitrile
CID 71357949
2-cyano-5-(dimethylamino)-4-methylpenta-2,4-dienoic acid
CID 54185668
(Z)-2-cyano-4-phenylpent-2-enoic acid
CID 107293057
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
(E)-2-cyano-N,N-dimethyl-3-(4-phenylphenyl)prop-2-enamide
CID 132546388
(E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 178195372
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid?
The IUPAC name of 2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid (CID 78648562) is 2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid.
What is the SMILES notation for 2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid?
The canonical SMILES for 2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid is CC(=Cc1ccccc1)C=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid?
The InChIKey is SSXRXHQGTOPZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-10(8-12(9-14)13(15)16)7-11-5-3-2-4-6-11/h2-8H,1H3,(H,15,16).
What are the key properties of 2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid?
2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid has a molecular weight of 213.24 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid is sourced from PubChem (CID 78648562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).