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

C14H7N5O3 — CID 163338883

IUPAC5-nitro-2-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1-n1nnc2ccccc2c1=O
InChIInChI=1S/C14H7N5O3/c15-8-9-7-10(19(21)22)5-6-13(9)18-14(20)11-3-1-2-4-12(11)16-17-18/h1-7H
InChIKeyHDLMMILBTBFOIK-UHFFFAOYSA-N
MW293.24 g/mol
LogP1.56
Rot. Bonds2

About 5-nitro-2-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile

5-nitro-2-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile (PubChem CID 163338883) has the molecular formula C14H7N5O3 and a molecular weight of 293.24 g/mol. Its IUPAC name is 5-nitro-2-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile.

Molecular Properties

Compound Name5-nitro-2-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile
PubChem CID163338883
Molecular FormulaC14H7N5O3
Molecular Weight293.24 g/mol
Exact Mass293.05
IUPAC Name5-nitro-2-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1-n1nnc2ccccc2c1=O
InChIInChI=1S/C14H7N5O3/c15-8-9-7-10(19(21)22)5-6-13(9)18-14(20)11-3-1-2-4-12(11)16-17-18/h1-7H
InChIKeyHDLMMILBTBFOIK-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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Related Compounds

2-(2-Benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile
CID 127026962
N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide
CID 53330131
2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide
CID 53330309
3-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide
CID 53330313
4-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide
CID 53330481
3-Nitro-4-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)benzonitrile
CID 577480
2-Amino-5-nitrobenzanilide
CID 520479
Mls002919843
CID 277122
1-Methyl-5-nitro-2-phenylindazol-3-one
CID 70694534
3-(4-Nitrophenyl)-1,2,3-benzotriazin-4(3h)-one
CID 271084
N-(4-isocyanophenyl)-2-nitrobenzamide
CID 172449384
1-Oxido-3-phenyl-1,2,3-benzotriazin-1-ium-4-one
CID 14358636

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile?
The IUPAC name of 5-nitro-2-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile (CID 163338883) is 5-nitro-2-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile.
What is the SMILES notation for 5-nitro-2-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile?
The canonical SMILES for 5-nitro-2-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1-n1nnc2ccccc2c1=O.
What is the InChIKey of 5-nitro-2-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile?
The InChIKey is HDLMMILBTBFOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N5O3/c15-8-9-7-10(19(21)22)5-6-13(9)18-14(20)11-3-1-2-4-12(11)16-17-18/h1-7H.
What are the key properties of 5-nitro-2-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile?
5-nitro-2-(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 5-nitro-2-(4-oxo-1,2,3-benzotriazin-3-yl)benzonitrile is sourced from PubChem (CID 163338883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).