[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate

C16H12N2O5 — CID 98591714

IUPAC[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C16H12N2O5/c1-9(18)11(7-17)13(20)8-22-16(21)15-6-12(19)10-4-2-3-5-14(10)23-15/h2-6H,8,18H2,1H3/b11-9-
InChIKeyMIYBVYWGXGMPGT-LUAWRHEFSA-N
MW312.28 g/mol
LogP1.28
Rot. Bonds4

About [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate

[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate (PubChem CID 98591714) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate
PubChem CID98591714
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate
SMILESC/C(N)=C(\C#N)C(=O)COC(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C16H12N2O5/c1-9(18)11(7-17)13(20)8-22-16(21)15-6-12(19)10-4-2-3-5-14(10)23-15/h2-6H,8,18H2,1H3/b11-9-
InChIKeyMIYBVYWGXGMPGT-LUAWRHEFSA-N
XLogP1.28
TPSA123.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 6158280
(3-cyano-4-imino-2-oxopentyl) 4-oxochromene-2-carboxylate
CID 7937017
2-methylpropyl 4-oxochromene-2-carboxylate
CID 11837284
[2-(4-ethylphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2689437
2,2,2-trichloroethyl 4-oxochromene-2-carboxylate
CID 901150
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxochromene-2-carboxylate
CID 2699773
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2590659
pentyl 4-oxochromene-2-carboxylate
CID 141077364
[2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2433745
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate
CID 2645963
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2590864
[2-(4-fluoroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2432321

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate?
The IUPAC name of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate (CID 98591714) is [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate is C/C(N)=C(\C#N)C(=O)COC(=O)c1cc(=O)c2ccccc2o1.
What is the InChIKey of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate?
The InChIKey is MIYBVYWGXGMPGT-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H12N2O5/c1-9(18)11(7-17)13(20)8-22-16(21)15-6-12(19)10-4-2-3-5-14(10)23-15/h2-6H,8,18H2,1H3/b11-9-.
What are the key properties of [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate?
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate has a molecular weight of 312.28 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 98591714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).