(E)-N-(8-nitro-2-oxochromen-3-yl)-3-phenylprop-2-enamide

C18H12N2O5 — CID 6014120

IUPAC(E)-N-(8-nitro-2-oxochromen-3-yl)-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cc2cccc([N+](=O)[O-])c2oc1=O
InChIInChI=1S/C18H12N2O5/c21-16(10-9-12-5-2-1-3-6-12)19-14-11-13-7-4-8-15(20(23)24)17(13)25-18(14)22/h1-11H,(H,19,21)/b10-9+
InChIKeyRPXZFKUWONLCNP-MDZDMXLPSA-N
MW336.30 g/mol
LogP3.35
Rot. Bonds4

About (E)-N-(8-nitro-2-oxochromen-3-yl)-3-phenylprop-2-enamide

(E)-N-(8-nitro-2-oxochromen-3-yl)-3-phenylprop-2-enamide (PubChem CID 6014120) has the molecular formula C18H12N2O5 and a molecular weight of 336.30 g/mol. Its IUPAC name is (E)-N-(8-nitro-2-oxochromen-3-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(8-nitro-2-oxochromen-3-yl)-3-phenylprop-2-enamide
PubChem CID6014120
Molecular FormulaC18H12N2O5
Molecular Weight336.30 g/mol
Exact Mass336.07
IUPAC Name(E)-N-(8-nitro-2-oxochromen-3-yl)-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1cc2cccc([N+](=O)[O-])c2oc1=O
InChIInChI=1S/C18H12N2O5/c21-16(10-9-12-5-2-1-3-6-12)19-14-11-13-7-4-8-15(20(23)24)17(13)25-18(14)22/h1-11H,(H,19,21)/b10-9+
InChIKeyRPXZFKUWONLCNP-MDZDMXLPSA-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

(E)-3-(4-methylphenyl)-N-(8-nitro-2-oxochromen-3-yl)prop-2-enamide
CID 71694547
3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide
CID 3974611
(E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide
CID 46496423
(E)-3-(4-methylphenyl)-N-(2-oxochromen-3-yl)prop-2-enamide
CID 6057611
(E)-3-(4-fluorophenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 5348458
(E)-N'-(2-nitrophenyl)-3-phenylprop-2-enehydrazide
CID 6132769
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
(E)-N-[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 92686414
N-[2,4-dihydroxy-5-(3-phenylprop-2-enoylamino)phenyl]-3-phenylprop-2-enamide
CID 154425563
(E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 6141173
(E)-3-(3-chlorophenyl)-N-(2,4-dinitrophenyl)prop-2-enamide
CID 6060588
3-phenyl-N-[5-(3-phenylprop-2-enoylamino)naphthalen-1-yl]prop-2-enamide
CID 3507012

Frequently Asked Questions

What is the IUPAC name of (E)-N-(8-nitro-2-oxochromen-3-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(8-nitro-2-oxochromen-3-yl)-3-phenylprop-2-enamide (CID 6014120) is (E)-N-(8-nitro-2-oxochromen-3-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(8-nitro-2-oxochromen-3-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(8-nitro-2-oxochromen-3-yl)-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1cc2cccc([N+](=O)[O-])c2oc1=O.
What is the InChIKey of (E)-N-(8-nitro-2-oxochromen-3-yl)-3-phenylprop-2-enamide?
The InChIKey is RPXZFKUWONLCNP-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H12N2O5/c21-16(10-9-12-5-2-1-3-6-12)19-14-11-13-7-4-8-15(20(23)24)17(13)25-18(14)22/h1-11H,(H,19,21)/b10-9+.
What are the key properties of (E)-N-(8-nitro-2-oxochromen-3-yl)-3-phenylprop-2-enamide?
(E)-N-(8-nitro-2-oxochromen-3-yl)-3-phenylprop-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)-N-(8-nitro-2-oxochromen-3-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 6014120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).