4-amino-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]benzamide

C16H14N4O3 — CID 6291645

IUPAC4-amino-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]benzamide
SMILESNc1ccc(C(=O)N/N=C\C=C\c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H14N4O3/c17-14-8-6-13(7-9-14)16(21)19-18-10-2-4-12-3-1-5-15(11-12)20(22)23/h1-11H,17H2,(H,19,21)/b4-2+,18-10-
InChIKeyKGTJWBGDOGMLEC-SFHDDKPDSA-N
MW310.31 g/mol
LogP2.61
Rot. Bonds5

About 4-amino-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]benzamide

4-amino-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]benzamide (PubChem CID 6291645) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-amino-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]benzamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]benzamide
PubChem CID6291645
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name4-amino-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]benzamide
SMILESNc1ccc(C(=O)N/N=C\C=C\c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H14N4O3/c17-14-8-6-13(7-9-14)16(21)19-18-10-2-4-12-3-1-5-15(11-12)20(22)23/h1-11H,17H2,(H,19,21)/b4-2+,18-10-
InChIKeyKGTJWBGDOGMLEC-SFHDDKPDSA-N
XLogP2.61
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]benzamide?
The IUPAC name of 4-amino-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]benzamide (CID 6291645) is 4-amino-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]benzamide.
What is the SMILES notation for 4-amino-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]benzamide?
The canonical SMILES for 4-amino-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]benzamide is Nc1ccc(C(=O)N/N=C\C=C\c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-amino-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]benzamide?
The InChIKey is KGTJWBGDOGMLEC-SFHDDKPDSA-N. The full InChI is InChI=1S/C16H14N4O3/c17-14-8-6-13(7-9-14)16(21)19-18-10-2-4-12-3-1-5-15(11-12)20(22)23/h1-11H,17H2,(H,19,21)/b4-2+,18-10-.
What are the key properties of 4-amino-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]benzamide?
4-amino-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]benzamide has a molecular weight of 310.31 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]benzamide is sourced from PubChem (CID 6291645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).