3-nitro-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile

C14H7N5O3 — CID 577480

IUPAC3-nitro-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile
SMILESN#Cc1ccc(-n2nnc3ccccc3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H7N5O3/c15-8-9-5-6-12(13(7-9)19(21)22)18-14(20)10-3-1-2-4-11(10)16-17-18/h1-7H
InChIKeyDOWAVNWYZRCAGS-UHFFFAOYSA-N
MW293.24 g/mol
LogP1.56
Rot. Bonds2

About 3-nitro-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile

3-nitro-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile (PubChem CID 577480) has the molecular formula C14H7N5O3 and a molecular weight of 293.24 g/mol. Its IUPAC name is 3-nitro-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile
PubChem CID577480
Molecular FormulaC14H7N5O3
Molecular Weight293.24 g/mol
Exact Mass293.05
IUPAC Name3-nitro-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile
SMILESN#Cc1ccc(-n2nnc3ccccc3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H7N5O3/c15-8-9-5-6-12(13(7-9)19(21)22)18-14(20)10-3-1-2-4-11(10)16-17-18/h1-7H
InChIKeyDOWAVNWYZRCAGS-UHFFFAOYSA-N
XLogP1.56
TPSA114.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-nitro-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile?
The IUPAC name of 3-nitro-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile (CID 577480) is 3-nitro-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile.
What is the SMILES notation for 3-nitro-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile?
The canonical SMILES for 3-nitro-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile is N#Cc1ccc(-n2nnc3ccccc3c2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile?
The InChIKey is DOWAVNWYZRCAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N5O3/c15-8-9-5-6-12(13(7-9)19(21)22)18-14(20)10-3-1-2-4-11(10)16-17-18/h1-7H.
What are the key properties of 3-nitro-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile?
3-nitro-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile has a molecular weight of 293.24 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile is sourced from PubChem (CID 577480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).