2-(benzotriazol-1-yl)-1-(3-nitrophenyl)ethanone

C14H10N4O3 — CID 2168077

IUPAC2-(benzotriazol-1-yl)-1-(3-nitrophenyl)ethanone
SMILESO=C(Cn1nnc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O3/c19-14(10-4-3-5-11(8-10)18(20)21)9-17-13-7-2-1-6-12(13)15-16-17/h1-8H,9H2
InChIKeyAXIWHINCFFOMFK-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.22
Rot. Bonds4

About 2-(benzotriazol-1-yl)-1-(3-nitrophenyl)ethanone

2-(benzotriazol-1-yl)-1-(3-nitrophenyl)ethanone (PubChem CID 2168077) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-(3-nitrophenyl)ethanone
PubChem CID2168077
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Name2-(benzotriazol-1-yl)-1-(3-nitrophenyl)ethanone
SMILESO=C(Cn1nnc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O3/c19-14(10-4-3-5-11(8-10)18(20)21)9-17-13-7-2-1-6-12(13)15-16-17/h1-8H,9H2
InChIKeyAXIWHINCFFOMFK-UHFFFAOYSA-N
XLogP2.22
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.22
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 2-(benzotriazol-1-yl)-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-(3-nitrophenyl)ethanone (CID 2168077) is 2-(benzotriazol-1-yl)-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-(3-nitrophenyl)ethanone is O=C(Cn1nnc2ccccc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-(3-nitrophenyl)ethanone?
The InChIKey is AXIWHINCFFOMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3/c19-14(10-4-3-5-11(8-10)18(20)21)9-17-13-7-2-1-6-12(13)15-16-17/h1-8H,9H2.
What are the key properties of 2-(benzotriazol-1-yl)-1-(3-nitrophenyl)ethanone?
2-(benzotriazol-1-yl)-1-(3-nitrophenyl)ethanone has a molecular weight of 282.26 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 2168077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).