2-(benzotriazol-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone

C15H12N4O3 — CID 761851

IUPAC2-(benzotriazol-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)Cn2nnc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O3/c1-10-6-7-11(8-14(10)19(21)22)15(20)9-18-13-5-3-2-4-12(13)16-17-18/h2-8H,9H2,1H3
InChIKeyJCQPOCRFKAMGLZ-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.53
Rot. Bonds4

About 2-(benzotriazol-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone

2-(benzotriazol-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone (PubChem CID 761851) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone
PubChem CID761851
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name2-(benzotriazol-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)Cn2nnc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O3/c1-10-6-7-11(8-14(10)19(21)22)15(20)9-18-13-5-3-2-4-12(13)16-17-18/h2-8H,9H2,1H3
InChIKeyJCQPOCRFKAMGLZ-UHFFFAOYSA-N
XLogP2.53
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(benzotriazol-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone 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 2-(benzotriazol-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone (CID 761851) is 2-(benzotriazol-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone is Cc1ccc(C(=O)Cn2nnc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 2-(benzotriazol-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone?
The InChIKey is JCQPOCRFKAMGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-10-6-7-11(8-14(10)19(21)22)15(20)9-18-13-5-3-2-4-12(13)16-17-18/h2-8H,9H2,1H3.
What are the key properties of 2-(benzotriazol-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone?
2-(benzotriazol-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone has a molecular weight of 296.29 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 761851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).