2-(benzotriazol-1-yl)-5-nitroaniline

C12H9N5O2 — CID 55080350

IUPAC2-(benzotriazol-1-yl)-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])ccc1-n1nnc2ccccc21
InChIInChI=1S/C12H9N5O2/c13-9-7-8(17(18)19)5-6-11(9)16-12-4-2-1-3-10(12)14-15-16/h1-7H,13H2
InChIKeyBBRKJKDPDAELCO-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.91
Rot. Bonds2

About 2-(benzotriazol-1-yl)-5-nitroaniline

2-(benzotriazol-1-yl)-5-nitroaniline (PubChem CID 55080350) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-5-nitroaniline.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-5-nitroaniline
PubChem CID55080350
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name2-(benzotriazol-1-yl)-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])ccc1-n1nnc2ccccc21
InChIInChI=1S/C12H9N5O2/c13-9-7-8(17(18)19)5-6-11(9)16-12-4-2-1-3-10(12)14-15-16/h1-7H,13H2
InChIKeyBBRKJKDPDAELCO-UHFFFAOYSA-N
XLogP1.91
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-5-nitroaniline?
The IUPAC name of 2-(benzotriazol-1-yl)-5-nitroaniline (CID 55080350) is 2-(benzotriazol-1-yl)-5-nitroaniline.
What is the SMILES notation for 2-(benzotriazol-1-yl)-5-nitroaniline?
The canonical SMILES for 2-(benzotriazol-1-yl)-5-nitroaniline is Nc1cc([N+](=O)[O-])ccc1-n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-5-nitroaniline?
The InChIKey is BBRKJKDPDAELCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c13-9-7-8(17(18)19)5-6-11(9)16-12-4-2-1-3-10(12)14-15-16/h1-7H,13H2.
What are the key properties of 2-(benzotriazol-1-yl)-5-nitroaniline?
2-(benzotriazol-1-yl)-5-nitroaniline has a molecular weight of 255.24 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-5-nitroaniline is sourced from PubChem (CID 55080350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).