2-(4-nitrophenyl)-1-oxidoindazol-1-ium-3-carbonitrile

C14H8N4O3 — CID 53325971

IUPAC2-(4-nitrophenyl)-1-oxidoindazol-1-ium-3-carbonitrile
SMILESN#Cc1c2ccccc2[n+]([O-])n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H8N4O3/c15-9-14-12-3-1-2-4-13(12)17(19)16(14)10-5-7-11(8-6-10)18(20)21/h1-8H
InChIKeyUJWLWEKMNHSNMA-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.04
Rot. Bonds2

About 2-(4-nitrophenyl)-1-oxidoindazol-1-ium-3-carbonitrile

2-(4-nitrophenyl)-1-oxidoindazol-1-ium-3-carbonitrile (PubChem CID 53325971) has the molecular formula C14H8N4O3 and a molecular weight of 280.24 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1-oxidoindazol-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1-oxidoindazol-1-ium-3-carbonitrile
PubChem CID53325971
Molecular FormulaC14H8N4O3
Molecular Weight280.24 g/mol
Exact Mass280.06
IUPAC Name2-(4-nitrophenyl)-1-oxidoindazol-1-ium-3-carbonitrile
SMILESN#Cc1c2ccccc2[n+]([O-])n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H8N4O3/c15-9-14-12-3-1-2-4-13(12)17(19)16(14)10-5-7-11(8-6-10)18(20)21/h1-8H
InChIKeyUJWLWEKMNHSNMA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1-oxidoindazol-1-ium-3-carbonitrile?
The IUPAC name of 2-(4-nitrophenyl)-1-oxidoindazol-1-ium-3-carbonitrile (CID 53325971) is 2-(4-nitrophenyl)-1-oxidoindazol-1-ium-3-carbonitrile.
What is the SMILES notation for 2-(4-nitrophenyl)-1-oxidoindazol-1-ium-3-carbonitrile?
The canonical SMILES for 2-(4-nitrophenyl)-1-oxidoindazol-1-ium-3-carbonitrile is N#Cc1c2ccccc2[n+]([O-])n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-1-oxidoindazol-1-ium-3-carbonitrile?
The InChIKey is UJWLWEKMNHSNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O3/c15-9-14-12-3-1-2-4-13(12)17(19)16(14)10-5-7-11(8-6-10)18(20)21/h1-8H.
What are the key properties of 2-(4-nitrophenyl)-1-oxidoindazol-1-ium-3-carbonitrile?
2-(4-nitrophenyl)-1-oxidoindazol-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 2-(4-nitrophenyl)-1-oxidoindazol-1-ium-3-carbonitrile is sourced from PubChem (CID 53325971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).