benzotriazol-1-yl-(4-nitrophenyl)methanone

C13H8N4O3 — CID 710799

IUPACbenzotriazol-1-yl-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)n1nnc2ccccc21
InChIInChI=1S/C13H8N4O3/c18-13(9-5-7-10(8-6-9)17(19)20)16-12-4-2-1-3-11(12)14-15-16/h1-8H
InChIKeyQVSHSQXCFXHFMN-UHFFFAOYSA-N
MW268.23 g/mol
LogP2.03
Rot. Bonds2

About benzotriazol-1-yl-(4-nitrophenyl)methanone

benzotriazol-1-yl-(4-nitrophenyl)methanone (PubChem CID 710799) has the molecular formula C13H8N4O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is benzotriazol-1-yl-(4-nitrophenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(4-nitrophenyl)methanone
PubChem CID710799
Molecular FormulaC13H8N4O3
Molecular Weight268.23 g/mol
Exact Mass268.06
IUPAC Namebenzotriazol-1-yl-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)n1nnc2ccccc21
InChIInChI=1S/C13H8N4O3/c18-13(9-5-7-10(8-6-9)17(19)20)16-12-4-2-1-3-11(12)14-15-16/h1-8H
InChIKeyQVSHSQXCFXHFMN-UHFFFAOYSA-N
XLogP2.03
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 52.03
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'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(4-nitrophenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(4-nitrophenyl)methanone (CID 710799) is benzotriazol-1-yl-(4-nitrophenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(4-nitrophenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-(4-nitrophenyl)methanone?
The InChIKey is QVSHSQXCFXHFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O3/c18-13(9-5-7-10(8-6-9)17(19)20)16-12-4-2-1-3-11(12)14-15-16/h1-8H.
What are the key properties of benzotriazol-1-yl-(4-nitrophenyl)methanone?
benzotriazol-1-yl-(4-nitrophenyl)methanone has a molecular weight of 268.23 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(4-nitrophenyl)methanone is sourced from PubChem (CID 710799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).