1-[(2-nitrophenyl)methyl]benzotriazole

C13H10N4O2 — CID 5132851

IUPAC1-[(2-nitrophenyl)methyl]benzotriazole
SMILESO=[N+]([O-])c1ccccc1Cn1nnc2ccccc21
InChIInChI=1S/C13H10N4O2/c18-17(19)12-7-3-1-5-10(12)9-16-13-8-4-2-6-11(13)14-15-16/h1-8H,9H2
InChIKeyVPYJATNURUKOLZ-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.39
Rot. Bonds3

About 1-[(2-nitrophenyl)methyl]benzotriazole

1-[(2-nitrophenyl)methyl]benzotriazole (PubChem CID 5132851) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-[(2-nitrophenyl)methyl]benzotriazole.

Molecular Properties

Compound Name1-[(2-nitrophenyl)methyl]benzotriazole
PubChem CID5132851
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name1-[(2-nitrophenyl)methyl]benzotriazole
SMILESO=[N+]([O-])c1ccccc1Cn1nnc2ccccc21
InChIInChI=1S/C13H10N4O2/c18-17(19)12-7-3-1-5-10(12)9-16-13-8-4-2-6-11(13)14-15-16/h1-8H,9H2
InChIKeyVPYJATNURUKOLZ-UHFFFAOYSA-N
XLogP2.39
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.39
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

5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid
CID 62054202
3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione
CID 136712315
1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid
CID 23354624
5-(bromomethyl)-1-[(2-nitrophenyl)methyl]triazole
CID 14639033
1-[(3-methyl-2-phenylphenyl)methyl]benzotriazole
CID 134125631
2-(benzotriazol-1-yl)-6-nitrophenol
CID 67584054
1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
1-[[3-methyl-4-nitro-1-(4-nitrophenyl)pyrazol-5-yl]methyl]benzotriazole
CID 15890005
2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115579355
1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole
CID 3765882
1-nitrobenzotriazole;silver
CID 88789860
sodium 2-(benzotriazol-1-yl)acetate
CID 23711121

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenyl)methyl]benzotriazole?
The IUPAC name of 1-[(2-nitrophenyl)methyl]benzotriazole (CID 5132851) is 1-[(2-nitrophenyl)methyl]benzotriazole.
What is the SMILES notation for 1-[(2-nitrophenyl)methyl]benzotriazole?
The canonical SMILES for 1-[(2-nitrophenyl)methyl]benzotriazole is O=[N+]([O-])c1ccccc1Cn1nnc2ccccc21.
What is the InChIKey of 1-[(2-nitrophenyl)methyl]benzotriazole?
The InChIKey is VPYJATNURUKOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c18-17(19)12-7-3-1-5-10(12)9-16-13-8-4-2-6-11(13)14-15-16/h1-8H,9H2.
What are the key properties of 1-[(2-nitrophenyl)methyl]benzotriazole?
1-[(2-nitrophenyl)methyl]benzotriazole has a molecular weight of 254.25 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenyl)methyl]benzotriazole is sourced from PubChem (CID 5132851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).