(E)-3-(3-nitrophenyl)-N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enamide

C16H12N2O4 — CID 141039933

IUPAC(E)-3-(3-nitrophenyl)-N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enamide
SMILESO=C=C1C=CC=CC1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N2O4/c19-11-13-5-1-2-7-15(13)17-16(20)9-8-12-4-3-6-14(10-12)18(21)22/h1-10,15H,(H,17,20)/b9-8+
InChIKeyONZFSQNGPKSANM-CMDGGOBGSA-N
MW296.28 g/mol
LogP1.98
Rot. Bonds4

About (E)-3-(3-nitrophenyl)-N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enamide

(E)-3-(3-nitrophenyl)-N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enamide (PubChem CID 141039933) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enamide
PubChem CID141039933
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name(E)-3-(3-nitrophenyl)-N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enamide
SMILESO=C=C1C=CC=CC1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N2O4/c19-11-13-5-1-2-7-15(13)17-16(20)9-8-12-4-3-6-14(10-12)18(21)22/h1-10,15H,(H,17,20)/b9-8+
InChIKeyONZFSQNGPKSANM-CMDGGOBGSA-N
XLogP1.98
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', '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)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7478919
(Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide
CID 99060409
(E)-N-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 98271556
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
(E)-N-(2,6-difluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 51158974
[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea
CID 102535057
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enamide (CID 141039933) is (E)-3-(3-nitrophenyl)-N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enamide is O=C=C1C=CC=CC1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enamide?
The InChIKey is ONZFSQNGPKSANM-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-11-13-5-1-2-7-15(13)17-16(20)9-8-12-4-3-6-14(10-12)18(21)22/h1-10,15H,(H,17,20)/b9-8+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enamide has a molecular weight of 296.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enamide is sourced from PubChem (CID 141039933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).