3,5-dinitro-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide

C17H14N4O5 — CID 5333668

IUPAC3,5-dinitro-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
SMILESCC(/C=C/c1ccccc1)=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O5/c1-12(7-8-13-5-3-2-4-6-13)18-19-17(22)14-9-15(20(23)24)11-16(10-14)21(25)26/h2-11H,1H3,(H,19,22)/b8-7+,18-12-
InChIKeyAJZZOFJWLBLZPK-COKRBVQGSA-N
MW354.32 g/mol
LogP3.32
Rot. Bonds6

About 3,5-dinitro-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide

3,5-dinitro-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide (PubChem CID 5333668) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is 3,5-dinitro-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
PubChem CID5333668
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Name3,5-dinitro-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
SMILESCC(/C=C/c1ccccc1)=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O5/c1-12(7-8-13-5-3-2-4-6-13)18-19-17(22)14-9-15(20(23)24)11-16(10-14)21(25)26/h2-11H,1H3,(H,19,22)/b8-7+,18-12-
InChIKeyAJZZOFJWLBLZPK-COKRBVQGSA-N
XLogP3.32
TPSA127.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide?
The IUPAC name of 3,5-dinitro-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide (CID 5333668) is 3,5-dinitro-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide?
The canonical SMILES for 3,5-dinitro-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide is CC(/C=C/c1ccccc1)=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide?
The InChIKey is AJZZOFJWLBLZPK-COKRBVQGSA-N. The full InChI is InChI=1S/C17H14N4O5/c1-12(7-8-13-5-3-2-4-6-13)18-19-17(22)14-9-15(20(23)24)11-16(10-14)21(25)26/h2-11H,1H3,(H,19,22)/b8-7+,18-12-.
What are the key properties of 3,5-dinitro-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide?
3,5-dinitro-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide has a molecular weight of 354.32 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide is sourced from PubChem (CID 5333668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).