6-nitro-1-oxido-2-phenylindazol-1-ium-3-carbonitrile

C14H8N4O3 — CID 555237

IUPAC6-nitro-1-oxido-2-phenylindazol-1-ium-3-carbonitrile
SMILESN#Cc1c2ccc([N+](=O)[O-])cc2[n+]([O-])n1-c1ccccc1
InChIInChI=1S/C14H8N4O3/c15-9-14-12-7-6-11(18(20)21)8-13(12)17(19)16(14)10-4-2-1-3-5-10/h1-8H
InChIKeyPSAFFGQSEHTYPY-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.04
Rot. Bonds2

About 6-nitro-1-oxido-2-phenylindazol-1-ium-3-carbonitrile

6-nitro-1-oxido-2-phenylindazol-1-ium-3-carbonitrile (PubChem CID 555237) has the molecular formula C14H8N4O3 and a molecular weight of 280.24 g/mol. Its IUPAC name is 6-nitro-1-oxido-2-phenylindazol-1-ium-3-carbonitrile.

Molecular Properties

Compound Name6-nitro-1-oxido-2-phenylindazol-1-ium-3-carbonitrile
PubChem CID555237
Molecular FormulaC14H8N4O3
Molecular Weight280.24 g/mol
Exact Mass280.06
IUPAC Name6-nitro-1-oxido-2-phenylindazol-1-ium-3-carbonitrile
SMILESN#Cc1c2ccc([N+](=O)[O-])cc2[n+]([O-])n1-c1ccccc1
InChIInChI=1S/C14H8N4O3/c15-9-14-12-7-6-11(18(20)21)8-13(12)17(19)16(14)10-4-2-1-3-5-10/h1-8H
InChIKeyPSAFFGQSEHTYPY-UHFFFAOYSA-N
XLogP2.04
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-nitro-1-oxido-2-phenylindazol-1-ium-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-oxido-2-phenylindazol-1-ium-3-carbonitrile?
The IUPAC name of 6-nitro-1-oxido-2-phenylindazol-1-ium-3-carbonitrile (CID 555237) is 6-nitro-1-oxido-2-phenylindazol-1-ium-3-carbonitrile.
What is the SMILES notation for 6-nitro-1-oxido-2-phenylindazol-1-ium-3-carbonitrile?
The canonical SMILES for 6-nitro-1-oxido-2-phenylindazol-1-ium-3-carbonitrile is N#Cc1c2ccc([N+](=O)[O-])cc2[n+]([O-])n1-c1ccccc1.
What is the InChIKey of 6-nitro-1-oxido-2-phenylindazol-1-ium-3-carbonitrile?
The InChIKey is PSAFFGQSEHTYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O3/c15-9-14-12-7-6-11(18(20)21)8-13(12)17(19)16(14)10-4-2-1-3-5-10/h1-8H.
What are the key properties of 6-nitro-1-oxido-2-phenylindazol-1-ium-3-carbonitrile?
6-nitro-1-oxido-2-phenylindazol-1-ium-3-carbonitrile has a molecular weight of 280.24 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-oxido-2-phenylindazol-1-ium-3-carbonitrile is sourced from PubChem (CID 555237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).