1-(2-chloro-4-nitrophenyl)benzotriazole

C12H7ClN4O2 — CID 9212209

IUPAC1-(2-chloro-4-nitrophenyl)benzotriazole
SMILESO=[N+]([O-])c1ccc(-n2nnc3ccccc32)c(Cl)c1
InChIInChI=1S/C12H7ClN4O2/c13-9-7-8(17(18)19)5-6-11(9)16-12-4-2-1-3-10(12)14-15-16/h1-7H
InChIKeyVIVFPLHJNOQSCS-UHFFFAOYSA-N
MW274.67 g/mol
LogP2.98
Rot. Bonds2

About 1-(2-chloro-4-nitrophenyl)benzotriazole

1-(2-chloro-4-nitrophenyl)benzotriazole (PubChem CID 9212209) has the molecular formula C12H7ClN4O2 and a molecular weight of 274.67 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)benzotriazole.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)benzotriazole
PubChem CID9212209
Molecular FormulaC12H7ClN4O2
Molecular Weight274.67 g/mol
Exact Mass274.03
IUPAC Name1-(2-chloro-4-nitrophenyl)benzotriazole
SMILESO=[N+]([O-])c1ccc(-n2nnc3ccccc32)c(Cl)c1
InChIInChI=1S/C12H7ClN4O2/c13-9-7-8(17(18)19)5-6-11(9)16-12-4-2-1-3-10(12)14-15-16/h1-7H
InChIKeyVIVFPLHJNOQSCS-UHFFFAOYSA-N
XLogP2.98
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.67
LogP ≤ 52.98
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

2-(benzotriazol-1-yl)-5-nitroaniline
CID 55080350
3-(2-chloro-4-nitrophenyl)furo[3,4-d]triazole-4,6-dione
CID 82369524
2-(benzotriazol-1-yl)-6-nitrophenol
CID 67584054
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
5-nitro-2-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile
CID 163338883
1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole
CID 134610331
N-[[4-(benzotriazol-1-yl)-3-chlorophenyl]methyl]cyclopropanamine
CID 81144575
1-(2-chloro-4-nitrophenyl)-5-methylpyrazol-3-amine
CID 102942628
4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9212263
ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate
CID 37158614
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[5-methyl-1-(2-methylphenyl)triazol-4-yl]methanone
CID 66551460
[1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 66551848

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)benzotriazole?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)benzotriazole (CID 9212209) is 1-(2-chloro-4-nitrophenyl)benzotriazole.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)benzotriazole?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)benzotriazole is O=[N+]([O-])c1ccc(-n2nnc3ccccc32)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)benzotriazole?
The InChIKey is VIVFPLHJNOQSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O2/c13-9-7-8(17(18)19)5-6-11(9)16-12-4-2-1-3-10(12)14-15-16/h1-7H.
What are the key properties of 1-(2-chloro-4-nitrophenyl)benzotriazole?
1-(2-chloro-4-nitrophenyl)benzotriazole has a molecular weight of 274.67 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)benzotriazole is sourced from PubChem (CID 9212209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).