(E)-1-(benzotriazol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one

C15H10N4O3 — CID 5287055

IUPAC(E)-1-(benzotriazol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)n1nnc2ccccc21
InChIInChI=1S/C15H10N4O3/c20-15(18-14-4-2-1-3-13(14)16-17-18)10-7-11-5-8-12(9-6-11)19(21)22/h1-10H/b10-7+
InChIKeyWXODEYSEIORMEL-JXMROGBWSA-N
MW294.27 g/mol
LogP2.69
Rot. Bonds3

About (E)-1-(benzotriazol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-(benzotriazol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 5287055) has the molecular formula C15H10N4O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is (E)-1-(benzotriazol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(benzotriazol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID5287055
Molecular FormulaC15H10N4O3
Molecular Weight294.27 g/mol
Exact Mass294.08
IUPAC Name(E)-1-(benzotriazol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)n1nnc2ccccc21
InChIInChI=1S/C15H10N4O3/c20-15(18-14-4-2-1-3-13(14)16-17-18)10-7-11-5-8-12(9-6-11)19(21)22/h1-10H/b10-7+
InChIKeyWXODEYSEIORMEL-JXMROGBWSA-N
XLogP2.69
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-1-(benzotriazol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(benzotriazol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(benzotriazol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 5287055) is (E)-1-(benzotriazol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(benzotriazol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(benzotriazol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)n1nnc2ccccc21.
What is the InChIKey of (E)-1-(benzotriazol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is WXODEYSEIORMEL-JXMROGBWSA-N. The full InChI is InChI=1S/C15H10N4O3/c20-15(18-14-4-2-1-3-13(14)16-17-18)10-7-11-5-8-12(9-6-11)19(21)22/h1-10H/b10-7+.
What are the key properties of (E)-1-(benzotriazol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-(benzotriazol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 294.27 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzotriazol-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 5287055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).