(E)-3-(3-nitrophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide

C18H12N2O5 — CID 953739

IUPAC(E)-3-(3-nitrophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C18H12N2O5/c21-17(8-4-12-2-1-3-15(10-12)20(23)24)19-14-6-7-16-13(11-14)5-9-18(22)25-16/h1-11H,(H,19,21)/b8-4+
InChIKeyLONPHXLHCZVJRR-XBXARRHUSA-N
MW336.30 g/mol
LogP3.35
Rot. Bonds4

About (E)-3-(3-nitrophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide

(E)-3-(3-nitrophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide (PubChem CID 953739) has the molecular formula C18H12N2O5 and a molecular weight of 336.30 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
PubChem CID953739
Molecular FormulaC18H12N2O5
Molecular Weight336.30 g/mol
Exact Mass336.07
IUPAC Name(E)-3-(3-nitrophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C18H12N2O5/c21-17(8-4-12-2-1-3-15(10-12)20(23)24)19-14-6-7-16-13(11-14)5-9-18(22)25-16/h1-11H,(H,19,21)/b8-4+
InChIKeyLONPHXLHCZVJRR-XBXARRHUSA-N
XLogP3.35
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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CID 745287
2-oxo-N-phenyl-2H-chromene-3-carboxamide
CID 341782
N-(3-Methylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 599289
6-Acetamidocoumarin
CID 13262
N-(3,5-dimethylphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 724196
4'-Methoxy-3-nitrobenzanilide
CID 306529
Ica-105574
CID 715924
6-Nitro-2-benzopyrone
CID 75944
2-oxo-N-[3-(trifluoromethyl)phenyl]-2H-chromene-3-carboxamide
CID 680602
N-(4-hydroxyphenyl)-2-oxo-2H-chromene-3-carboxamide
CID 4914973
N-[2-(1-benzylpiperidin-4-yl)ethyl]-6-nitro-2-oxochromene-3-carboxamide
CID 76309900
4-(4-Fluoroanilino)-3-nitrochromen-2-one
CID 1420890

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide (CID 953739) is (E)-3-(3-nitrophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
The InChIKey is LONPHXLHCZVJRR-XBXARRHUSA-N. The full InChI is InChI=1S/C18H12N2O5/c21-17(8-4-12-2-1-3-15(10-12)20(23)24)19-14-6-7-16-13(11-14)5-9-18(22)25-16/h1-11H,(H,19,21)/b8-4+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide has a molecular weight of 336.30 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide is sourced from PubChem (CID 953739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).