6-nitro-3-phenyl-1,2,3-benzotriazin-4-one

C13H8N4O3 — CID 91824463

IUPAC6-nitro-3-phenyl-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nnn1-c1ccccc1
InChIInChI=1S/C13H8N4O3/c18-13-11-8-10(17(19)20)6-7-12(11)14-15-16(13)9-4-2-1-3-5-9/h1-8H
InChIKeyREYPRKINSNFECH-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.69
Rot. Bonds2

About 6-nitro-3-phenyl-1,2,3-benzotriazin-4-one

6-nitro-3-phenyl-1,2,3-benzotriazin-4-one (PubChem CID 91824463) has the molecular formula C13H8N4O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 6-nitro-3-phenyl-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name6-nitro-3-phenyl-1,2,3-benzotriazin-4-one
PubChem CID91824463
Molecular FormulaC13H8N4O3
Molecular Weight268.23 g/mol
Exact Mass268.06
IUPAC Name6-nitro-3-phenyl-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nnn1-c1ccccc1
InChIInChI=1S/C13H8N4O3/c18-13-11-8-10(17(19)20)6-7-12(11)14-15-16(13)9-4-2-1-3-5-9/h1-8H
InChIKeyREYPRKINSNFECH-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
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 6-nitro-3-phenyl-1,2,3-benzotriazin-4-one?
The IUPAC name of 6-nitro-3-phenyl-1,2,3-benzotriazin-4-one (CID 91824463) is 6-nitro-3-phenyl-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 6-nitro-3-phenyl-1,2,3-benzotriazin-4-one?
The canonical SMILES for 6-nitro-3-phenyl-1,2,3-benzotriazin-4-one is O=c1c2cc([N+](=O)[O-])ccc2nnn1-c1ccccc1.
What is the InChIKey of 6-nitro-3-phenyl-1,2,3-benzotriazin-4-one?
The InChIKey is REYPRKINSNFECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O3/c18-13-11-8-10(17(19)20)6-7-12(11)14-15-16(13)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 6-nitro-3-phenyl-1,2,3-benzotriazin-4-one?
6-nitro-3-phenyl-1,2,3-benzotriazin-4-one has a molecular weight of 268.23 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-phenyl-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 91824463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).