3-cyano-2-phenylpent-2-enoic acid

C12H11NO2 — CID 174922767

IUPAC3-cyano-2-phenylpent-2-enoic acid
SMILESCCC(C#N)=C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H11NO2/c1-2-9(8-13)11(12(14)15)10-6-4-3-5-7-10/h3-7H,2H2,1H3,(H,14,15)
InChIKeyOFRYTTRZJVYXCN-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.46
Rot. Bonds3

About 3-cyano-2-phenylpent-2-enoic acid

3-cyano-2-phenylpent-2-enoic acid (PubChem CID 174922767) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-cyano-2-phenylpent-2-enoic acid.

Molecular Properties

Compound Name3-cyano-2-phenylpent-2-enoic acid
PubChem CID174922767
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name3-cyano-2-phenylpent-2-enoic acid
SMILESCCC(C#N)=C(C(=O)O)c1ccccc1
InChIInChI=1S/C12H11NO2/c1-2-9(8-13)11(12(14)15)10-6-4-3-5-7-10/h3-7H,2H2,1H3,(H,14,15)
InChIKeyOFRYTTRZJVYXCN-UHFFFAOYSA-N
XLogP2.46
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.46
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'}

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Related Compounds

(E)-2-ethyl-3-phenylbut-2-enedioic acid
CID 22078115
(Z)-2,3-diphenylpent-2-enoic acid
CID 67236453
3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid
CID 91325897
2-ethyl-3-phenylsulfanylbut-2-enenitrile
CID 139616080
3,4-dihydroxy-2,5-diphenylhexa-2,4-dienedioic acid
CID 162948831
3,3-diethoxy-2-phenylprop-2-enoic acid
CID 129094256
(E)-2-benzoyl-3-methylpent-2-enenitrile
CID 13227884
(Z)-2-methyl-3-phenylbut-2-enedioic acid
CID 66610285
2-methyl-3-phenylbut-2-enedioic acid
CID 54439323
1-phenylpropa-1,2-dienyl propanoate
CID 174457203
(Z)-3-phenyl-2-propylhex-2-enenitrile
CID 101359460
1-phenyl(111C)propan-1-one
CID 11159350

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-phenylpent-2-enoic acid?
The IUPAC name of 3-cyano-2-phenylpent-2-enoic acid (CID 174922767) is 3-cyano-2-phenylpent-2-enoic acid.
What is the SMILES notation for 3-cyano-2-phenylpent-2-enoic acid?
The canonical SMILES for 3-cyano-2-phenylpent-2-enoic acid is CCC(C#N)=C(C(=O)O)c1ccccc1.
What is the InChIKey of 3-cyano-2-phenylpent-2-enoic acid?
The InChIKey is OFRYTTRZJVYXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-2-9(8-13)11(12(14)15)10-6-4-3-5-7-10/h3-7H,2H2,1H3,(H,14,15).
What are the key properties of 3-cyano-2-phenylpent-2-enoic acid?
3-cyano-2-phenylpent-2-enoic acid has a molecular weight of 201.22 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-phenylpent-2-enoic acid is sourced from PubChem (CID 174922767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).