1-methyl-2-(4-nitrophenyl)-5,6-dihydro-4H-benzotriazole

C13H14N4O2 — CID 15178792

IUPAC1-methyl-2-(4-nitrophenyl)-5,6-dihydro-4H-benzotriazole
SMILESCN1C2=CCCCC2=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N4O2/c1-15-13-5-3-2-4-12(13)14-16(15)10-6-8-11(9-7-10)17(18)19/h5-9H,2-4H2,1H3
InChIKeyLUJAQMMTGNARQI-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.69
Rot. Bonds2

About 1-methyl-2-(4-nitrophenyl)-5,6-dihydro-4H-benzotriazole

1-methyl-2-(4-nitrophenyl)-5,6-dihydro-4H-benzotriazole (PubChem CID 15178792) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-methyl-2-(4-nitrophenyl)-5,6-dihydro-4H-benzotriazole.

Molecular Properties

Compound Name1-methyl-2-(4-nitrophenyl)-5,6-dihydro-4H-benzotriazole
PubChem CID15178792
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name1-methyl-2-(4-nitrophenyl)-5,6-dihydro-4H-benzotriazole
SMILESCN1C2=CCCCC2=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N4O2/c1-15-13-5-3-2-4-12(13)14-16(15)10-6-8-11(9-7-10)17(18)19/h5-9H,2-4H2,1H3
InChIKeyLUJAQMMTGNARQI-UHFFFAOYSA-N
XLogP2.69
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexanone (4-nitrophenyl)hydrazone
CID 616169
2-Butanone, 2-(4-nitrophenyl)hydrazone
CID 4517135
3,5,5-Trimethyl-1-(4-nitro-phenyl)-4,5-dihydro-1H-pyrazole
CID 4651438
Pyrazole, 4,5-dihydro-3-methyl-1-(p-nitrophenyl)-
CID 85860681
Pyrazole, 4,5-dihydro-4-methyl-1-(p-nitrophenyl)-
CID 171384707
Pyrazole, 4,5-dihydro-5-methyl-1-(p-nitrophenyl)-
CID 171384858
1-(4-Nitrophenyl)-2-(propan-2-ylidene)hydrazine
CID 3092127
1-(4-Nitrophenyl)-2-(pentan-3-ylidene)hydrazine
CID 264651
2-Butanone 4-nitrophenylhydrazone
CID 9675214
3-((p-Nitrophenyl)hydrazono)butan-2-one oxime
CID 136138858
N-(cyclopentylideneamino)-4-nitroaniline
CID 10987763
Hexanone 4-nitrophenylhydrazone
CID 85996978

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4-nitrophenyl)-5,6-dihydro-4H-benzotriazole?
The IUPAC name of 1-methyl-2-(4-nitrophenyl)-5,6-dihydro-4H-benzotriazole (CID 15178792) is 1-methyl-2-(4-nitrophenyl)-5,6-dihydro-4H-benzotriazole.
What is the SMILES notation for 1-methyl-2-(4-nitrophenyl)-5,6-dihydro-4H-benzotriazole?
The canonical SMILES for 1-methyl-2-(4-nitrophenyl)-5,6-dihydro-4H-benzotriazole is CN1C2=CCCCC2=NN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-2-(4-nitrophenyl)-5,6-dihydro-4H-benzotriazole?
The InChIKey is LUJAQMMTGNARQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-15-13-5-3-2-4-12(13)14-16(15)10-6-8-11(9-7-10)17(18)19/h5-9H,2-4H2,1H3.
What are the key properties of 1-methyl-2-(4-nitrophenyl)-5,6-dihydro-4H-benzotriazole?
1-methyl-2-(4-nitrophenyl)-5,6-dihydro-4H-benzotriazole has a molecular weight of 258.28 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-nitrophenyl)-5,6-dihydro-4H-benzotriazole is sourced from PubChem (CID 15178792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).