(3-cyano-4-imino-2-oxopentyl) 4-oxochromene-2-carboxylate

C16H12N2O5 — CID 7937017

IUPAC(3-cyano-4-imino-2-oxopentyl) 4-oxochromene-2-carboxylate
SMILES[H]/N=C(\C)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/h2-6,11,18H,8H2,1H3/b18-9+
InChIKeyYBNQPGLUANWIOS-GIJQJNRQSA-N
MW312.28 g/mol
LogP1.70
Rot. Bonds5

About (3-cyano-4-imino-2-oxopentyl) 4-oxochromene-2-carboxylate

(3-cyano-4-imino-2-oxopentyl) 4-oxochromene-2-carboxylate (PubChem CID 7937017) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 4-oxochromene-2-carboxylate
PubChem CID7937017
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 4-oxochromene-2-carboxylate
SMILES[H]/N=C(\C)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/h2-6,11,18H,8H2,1H3/b18-9+
InChIKeyYBNQPGLUANWIOS-GIJQJNRQSA-N
XLogP1.70
TPSA121.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-cyano-4-imino-2-oxopentyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
CID 7809400
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate
CID 98591714
(3-cyano-4-imino-2-oxopentyl) 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7250575
(3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate
CID 7927625
2-methylpropyl 4-oxochromene-2-carboxylate
CID 11837284
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate
CID 7247440
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
CID 7530696
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
CID 7522161
(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
CID 7247535
[2-(4-ethylphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2689437
(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate
CID 7762052

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 4-oxochromene-2-carboxylate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 4-oxochromene-2-carboxylate (CID 7937017) is (3-cyano-4-imino-2-oxopentyl) 4-oxochromene-2-carboxylate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 4-oxochromene-2-carboxylate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 4-oxochromene-2-carboxylate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cc(=O)c2ccccc2o1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 4-oxochromene-2-carboxylate?
The InChIKey is YBNQPGLUANWIOS-GIJQJNRQSA-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/h2-6,11,18H,8H2,1H3/b18-9+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 4-oxochromene-2-carboxylate?
(3-cyano-4-imino-2-oxopentyl) 4-oxochromene-2-carboxylate has a molecular weight of 312.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 4-oxochromene-2-carboxylate is sourced from PubChem (CID 7937017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).