2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile

C22H17N3O4 — CID 91934229

IUPAC2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
SMILES[H]/N=C1\OC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccc([N+](=O)[O-])cc2)C1C#N
InChIInChI=1S/C22H17N3O4/c23-12-17-20(14-6-8-16(9-7-14)25(27)28)21-18(26)10-15(11-19(21)29-22(17)24)13-4-2-1-3-5-13/h1-9,15,17,20,24H,10-11H2/b24-22-
InChIKeyKONZWKYTLUAFJD-GYHWCHFESA-N
MW387.40 g/mol
LogP4.23
Rot. Bonds3

About 2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile

2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile (PubChem CID 91934229) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
PubChem CID91934229
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
SMILES[H]/N=C1\OC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccc([N+](=O)[O-])cc2)C1C#N
InChIInChI=1S/C22H17N3O4/c23-12-17-20(14-6-8-16(9-7-14)25(27)28)21-18(26)10-15(11-19(21)29-22(17)24)13-4-2-1-3-5-13/h1-9,15,17,20,24H,10-11H2/b24-22-
InChIKeyKONZWKYTLUAFJD-GYHWCHFESA-N
XLogP4.23
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dimethoxyphenyl)-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
CID 91934227
2-amino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838960
2-imino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-3H-chromene-3-carboxamide
CID 91933426
4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-imino-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile
CID 91934222
(4S)-2-imino-5-oxo-4-phenyl-7-[(1R)-1-phenylethyl]-3,4,6,8-tetrahydropyrano[2,3-c]pyridine-3-carbonitrile
CID 91929774
6-imino-3-methyl-4-(4-nitrophenyl)-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 91145623
2-methylidene-4-(3-nitrophenyl)-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carbonitrile
CID 3553005
4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063422
(4R,7S)-2-amino-7-(4-fluorophenyl)-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1421339
(4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 6960164
methyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359670
2-imino-7,7-dimethyl-5-oxo-4-(2-phenylethynyl)-3,4,6,8-tetrahydrochromene-3-carbonitrile
CID 91897977

Frequently Asked Questions

What is the IUPAC name of 2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile?
The IUPAC name of 2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile (CID 91934229) is 2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile.
What is the SMILES notation for 2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile?
The canonical SMILES for 2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile is [H]/N=C1\OC2=C(C(=O)CC(c3ccccc3)C2)C(c2ccc([N+](=O)[O-])cc2)C1C#N.
What is the InChIKey of 2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile?
The InChIKey is KONZWKYTLUAFJD-GYHWCHFESA-N. The full InChI is InChI=1S/C22H17N3O4/c23-12-17-20(14-6-8-16(9-7-14)25(27)28)21-18(26)10-15(11-19(21)29-22(17)24)13-4-2-1-3-5-13/h1-9,15,17,20,24H,10-11H2/b24-22-.
What are the key properties of 2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile?
2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile has a molecular weight of 387.40 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-chromene-3-carbonitrile is sourced from PubChem (CID 91934229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).