3-(2-cyanoethenyl)hept-2-enoic acid;prop-2-enenitrile

C13H16N2O2 — CID 87500305

IUPAC3-(2-cyanoethenyl)hept-2-enoic acid;prop-2-enenitrile
SMILESC=CC#N.CCCCC(C=CC#N)=CC(=O)O
InChIInChI=1S/C10H13NO2.C3H3N/c1-2-3-5-9(6-4-7-11)8-10(12)13;1-2-3-4/h4,6,8H,2-3,5H2,1H3,(H,12,13);2H,1H2
InChIKeyDYOCWAPLBRVXSQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.96
Rot. Bonds5

About 3-(2-cyanoethenyl)hept-2-enoic acid;prop-2-enenitrile

3-(2-cyanoethenyl)hept-2-enoic acid;prop-2-enenitrile (PubChem CID 87500305) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(2-cyanoethenyl)hept-2-enoic acid;prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-cyanoethenyl)hept-2-enoic acid;prop-2-enenitrile
PubChem CID87500305
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-(2-cyanoethenyl)hept-2-enoic acid;prop-2-enenitrile
SMILESC=CC#N.CCCCC(C=CC#N)=CC(=O)O
InChIInChI=1S/C10H13NO2.C3H3N/c1-2-3-5-9(6-4-7-11)8-10(12)13;1-2-3-4/h4,6,8H,2-3,5H2,1H3,(H,12,13);2H,1H2
InChIKeyDYOCWAPLBRVXSQ-UHFFFAOYSA-N
XLogP2.96
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

octadecanoic acid;prop-2-enenitrile
CID 88776402
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CID 87469422
2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile
CID 88505105
2-methylidenehexanenitrile;prop-2-enenitrile
CID 159125539
acetic acid;butanoic acid;prop-2-enenitrile
CID 87328549
3-propylnona-2,4-dienoic acid
CID 150996965
butyl prop-2-enoate;formonitrile;prop-2-enenitrile
CID 174714541
decyl prop-2-enoate;prop-2-enenitrile
CID 18458407
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
4-butyl-2-methylhexa-2,4-dienedioic acid
CID 87309665
nonyl 3-cyanoprop-2-enoate
CID 87530180
(E)-3-[(E)-2-iodoethenyl]hex-2-enoic acid
CID 134855222

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethenyl)hept-2-enoic acid;prop-2-enenitrile?
The IUPAC name of 3-(2-cyanoethenyl)hept-2-enoic acid;prop-2-enenitrile (CID 87500305) is 3-(2-cyanoethenyl)hept-2-enoic acid;prop-2-enenitrile.
What is the SMILES notation for 3-(2-cyanoethenyl)hept-2-enoic acid;prop-2-enenitrile?
The canonical SMILES for 3-(2-cyanoethenyl)hept-2-enoic acid;prop-2-enenitrile is C=CC#N.CCCCC(C=CC#N)=CC(=O)O.
What is the InChIKey of 3-(2-cyanoethenyl)hept-2-enoic acid;prop-2-enenitrile?
The InChIKey is DYOCWAPLBRVXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C3H3N/c1-2-3-5-9(6-4-7-11)8-10(12)13;1-2-3-4/h4,6,8H,2-3,5H2,1H3,(H,12,13);2H,1H2.
What are the key properties of 3-(2-cyanoethenyl)hept-2-enoic acid;prop-2-enenitrile?
3-(2-cyanoethenyl)hept-2-enoic acid;prop-2-enenitrile has a molecular weight of 232.28 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethenyl)hept-2-enoic acid;prop-2-enenitrile is sourced from PubChem (CID 87500305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).