[(E)-[(Z)-3-cyano-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]urea

C17H13N5O3 — CID 134997838

IUPAC[(E)-[(Z)-3-cyano-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]urea
SMILESN#C/C(=C\C(=N/NC(N)=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N5O3/c18-11-14(12-6-8-15(9-7-12)22(24)25)10-16(20-21-17(19)23)13-4-2-1-3-5-13/h1-10H,(H3,19,21,23)/b14-10+,20-16+
InChIKeyQDYKXMYHGNNPSW-ODPRNDBPSA-N
MW335.32 g/mol
LogP2.57
Rot. Bonds5

About [(E)-[(Z)-3-cyano-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]urea

[(E)-[(Z)-3-cyano-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]urea (PubChem CID 134997838) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is [(E)-[(Z)-3-cyano-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]urea.

Molecular Properties

Compound Name[(E)-[(Z)-3-cyano-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]urea
PubChem CID134997838
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name[(E)-[(Z)-3-cyano-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]urea
SMILESN#C/C(=C\C(=N/NC(N)=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N5O3/c18-11-14(12-6-8-15(9-7-12)22(24)25)10-16(20-21-17(19)23)13-4-2-1-3-5-13/h1-10H,(H3,19,21,23)/b14-10+,20-16+
InChIKeyQDYKXMYHGNNPSW-ODPRNDBPSA-N
XLogP2.57
TPSA134.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 [(E)-[(Z)-3-cyano-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]urea?
The IUPAC name of [(E)-[(Z)-3-cyano-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]urea (CID 134997838) is [(E)-[(Z)-3-cyano-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]urea.
What is the SMILES notation for [(E)-[(Z)-3-cyano-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]urea?
The canonical SMILES for [(E)-[(Z)-3-cyano-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]urea is N#C/C(=C\C(=N/NC(N)=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(E)-[(Z)-3-cyano-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]urea?
The InChIKey is QDYKXMYHGNNPSW-ODPRNDBPSA-N. The full InChI is InChI=1S/C17H13N5O3/c18-11-14(12-6-8-15(9-7-12)22(24)25)10-16(20-21-17(19)23)13-4-2-1-3-5-13/h1-10H,(H3,19,21,23)/b14-10+,20-16+.
What are the key properties of [(E)-[(Z)-3-cyano-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]urea?
[(E)-[(Z)-3-cyano-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]urea has a molecular weight of 335.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(Z)-3-cyano-3-(4-nitrophenyl)-1-phenylprop-2-enylidene]amino]urea is sourced from PubChem (CID 134997838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).