2-(2-methoxy-5-methyl-3-nitrophenyl)benzotriazole

C14H12N4O3 — CID 1250900

IUPAC2-(2-methoxy-5-methyl-3-nitrophenyl)benzotriazole
SMILESCOc1c(-n2nc3ccccc3n2)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O3/c1-9-7-12(14(21-2)13(8-9)18(19)20)17-15-10-5-3-4-6-11(10)16-17/h3-8H,1-2H3
InChIKeySYJWMZNZWXJFIU-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.65
Rot. Bonds3

About 2-(2-methoxy-5-methyl-3-nitrophenyl)benzotriazole

2-(2-methoxy-5-methyl-3-nitrophenyl)benzotriazole (PubChem CID 1250900) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-(2-methoxy-5-methyl-3-nitrophenyl)benzotriazole.

Molecular Properties

Compound Name2-(2-methoxy-5-methyl-3-nitrophenyl)benzotriazole
PubChem CID1250900
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name2-(2-methoxy-5-methyl-3-nitrophenyl)benzotriazole
SMILESCOc1c(-n2nc3ccccc3n2)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O3/c1-9-7-12(14(21-2)13(8-9)18(19)20)17-15-10-5-3-4-6-11(10)16-17/h3-8H,1-2H3
InChIKeySYJWMZNZWXJFIU-UHFFFAOYSA-N
XLogP2.65
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.65
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-(2-methoxy-5-methyl-3-nitrophenyl)benzotriazole 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-(2-methoxy-5-methyl-3-nitrophenyl)benzotriazole?
The IUPAC name of 2-(2-methoxy-5-methyl-3-nitrophenyl)benzotriazole (CID 1250900) is 2-(2-methoxy-5-methyl-3-nitrophenyl)benzotriazole.
What is the SMILES notation for 2-(2-methoxy-5-methyl-3-nitrophenyl)benzotriazole?
The canonical SMILES for 2-(2-methoxy-5-methyl-3-nitrophenyl)benzotriazole is COc1c(-n2nc3ccccc3n2)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-methoxy-5-methyl-3-nitrophenyl)benzotriazole?
The InChIKey is SYJWMZNZWXJFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-9-7-12(14(21-2)13(8-9)18(19)20)17-15-10-5-3-4-6-11(10)16-17/h3-8H,1-2H3.
What are the key properties of 2-(2-methoxy-5-methyl-3-nitrophenyl)benzotriazole?
2-(2-methoxy-5-methyl-3-nitrophenyl)benzotriazole has a molecular weight of 284.28 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methyl-3-nitrophenyl)benzotriazole is sourced from PubChem (CID 1250900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).