4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide

C16H13N3O3 — CID 92529886

IUPAC4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide
SMILESO=C(N/N=C/C=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O3/c20-16(14-8-10-15(11-9-14)19(21)22)18-17-12-4-7-13-5-2-1-3-6-13/h1-12H,(H,18,20)/b7-4-,17-12+
InChIKeyQTVKDQALDDBVFH-LUJAEEAZSA-N
MW295.30 g/mol
LogP3.02
Rot. Bonds5

About 4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide

4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide (PubChem CID 92529886) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide.

Molecular Properties

Compound Name4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide
PubChem CID92529886
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide
SMILESO=C(N/N=C/C=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O3/c20-16(14-8-10-15(11-9-14)19(21)22)18-17-12-4-7-13-5-2-1-3-6-13/h1-12H,(H,18,20)/b7-4-,17-12+
InChIKeyQTVKDQALDDBVFH-LUJAEEAZSA-N
XLogP3.02
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide
CID 6798224
2-methoxy-N-[3-(4-nitrophenyl)prop-2-enylideneamino]benzamide
CID 4584749
4-benzamido-N-(cinnamylideneamino)benzamide
CID 5097860
N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide
CID 3117392
2-hydroxy-N-[(E)-[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]-2,2-diphenylacetamide
CID 5338017
4-(cyclopropanecarbonylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
CID 17234587
N-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 4031329
N-[(E)-(3-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 6897881
N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]benzamide
CID 6146777
4-(cyclohexanecarbonylamino)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
CID 17234588
N-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 129438467
1,3-bis(cinnamylideneamino)urea
CID 2823909

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide?
The IUPAC name of 4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide (CID 92529886) is 4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide.
What is the SMILES notation for 4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide?
The canonical SMILES for 4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide is O=C(N/N=C/C=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide?
The InChIKey is QTVKDQALDDBVFH-LUJAEEAZSA-N. The full InChI is InChI=1S/C16H13N3O3/c20-16(14-8-10-15(11-9-14)19(21)22)18-17-12-4-7-13-5-2-1-3-6-13/h1-12H,(H,18,20)/b7-4-,17-12+.
What are the key properties of 4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide?
4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide has a molecular weight of 295.30 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide is sourced from PubChem (CID 92529886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).