2-oxo-4-pent-4-enylchromene-3-carbonitrile

C15H13NO2 — CID 102371513

IUPAC2-oxo-4-pent-4-enylchromene-3-carbonitrile
SMILESC=CCCCc1c(C#N)c(=O)oc2ccccc12
InChIInChI=1S/C15H13NO2/c1-2-3-4-7-11-12-8-5-6-9-14(12)18-15(17)13(11)10-16/h2,5-6,8-9H,1,3-4,7H2
InChIKeyZPXOUDQRNNLPFU-UHFFFAOYSA-N
MW239.27 g/mol
LogP3.17
Rot. Bonds4

About 2-oxo-4-pent-4-enylchromene-3-carbonitrile

2-oxo-4-pent-4-enylchromene-3-carbonitrile (PubChem CID 102371513) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-oxo-4-pent-4-enylchromene-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-4-pent-4-enylchromene-3-carbonitrile
PubChem CID102371513
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name2-oxo-4-pent-4-enylchromene-3-carbonitrile
SMILESC=CCCCc1c(C#N)c(=O)oc2ccccc12
InChIInChI=1S/C15H13NO2/c1-2-3-4-7-11-12-8-5-6-9-14(12)18-15(17)13(11)10-16/h2,5-6,8-9H,1,3-4,7H2
InChIKeyZPXOUDQRNNLPFU-UHFFFAOYSA-N
XLogP3.17
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-oxo-4-[(2R)-2-phenylbutyl]chromene-3-carbonitrile
CID 138978619
4-hydrazinyl-2-oxochromene-3-carbonitrile
CID 71337522
4-but-3-enoxy-3-prop-2-enylchromen-2-one
CID 11230601
4-hex-5-enylisochromen-3-one
CID 10680863
4-hydroxy-3-prop-2-enylchromen-2-one
CID 54710499
4-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile
CID 10542788
3-oxo-1-phenylbenzo[f]chromene-2-carbonitrile
CID 102100955
10-prop-2-enylanthracene-9-carbonitrile
CID 13497522
3,4-diethylchromen-2-one
CID 11680028
(3-prop-2-enyl-1-benzofuran-2-yl)carbamic acid
CID 70452250
2-ethyl-4-oxochromene-3-carbonitrile
CID 102579893
4-[[(1S,2R)-1-hydroxy-8-methoxy-1,2-dihydronaphthalen-2-yl]methyl]-2-oxochromene-3-carbonitrile
CID 132524676

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-pent-4-enylchromene-3-carbonitrile?
The IUPAC name of 2-oxo-4-pent-4-enylchromene-3-carbonitrile (CID 102371513) is 2-oxo-4-pent-4-enylchromene-3-carbonitrile.
What is the SMILES notation for 2-oxo-4-pent-4-enylchromene-3-carbonitrile?
The canonical SMILES for 2-oxo-4-pent-4-enylchromene-3-carbonitrile is C=CCCCc1c(C#N)c(=O)oc2ccccc12.
What is the InChIKey of 2-oxo-4-pent-4-enylchromene-3-carbonitrile?
The InChIKey is ZPXOUDQRNNLPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c1-2-3-4-7-11-12-8-5-6-9-14(12)18-15(17)13(11)10-16/h2,5-6,8-9H,1,3-4,7H2.
What are the key properties of 2-oxo-4-pent-4-enylchromene-3-carbonitrile?
2-oxo-4-pent-4-enylchromene-3-carbonitrile has a molecular weight of 239.27 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-pent-4-enylchromene-3-carbonitrile is sourced from PubChem (CID 102371513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).