1-nitrosoindazole-3-carbonitrile

C8H4N4O — CID 119095189

IUPAC1-nitrosoindazole-3-carbonitrile
SMILESN#Cc1nn(N=O)c2ccccc12
InChIInChI=1S/C8H4N4O/c9-5-7-6-3-1-2-4-8(6)12(10-7)11-13/h1-4H
InChIKeyXZMMRIYVTPHWHW-UHFFFAOYSA-N
MW172.15 g/mol
LogP1.44
Rot. Bonds1

About 1-nitrosoindazole-3-carbonitrile

1-nitrosoindazole-3-carbonitrile (PubChem CID 119095189) has the molecular formula C8H4N4O and a molecular weight of 172.15 g/mol. Its IUPAC name is 1-nitrosoindazole-3-carbonitrile.

Molecular Properties

Compound Name1-nitrosoindazole-3-carbonitrile
PubChem CID119095189
Molecular FormulaC8H4N4O
Molecular Weight172.15 g/mol
Exact Mass172.04
IUPAC Name1-nitrosoindazole-3-carbonitrile
SMILESN#Cc1nn(N=O)c2ccccc12
InChIInChI=1S/C8H4N4O/c9-5-7-6-3-1-2-4-8(6)12(10-7)11-13/h1-4H
InChIKeyXZMMRIYVTPHWHW-UHFFFAOYSA-N
XLogP1.44
TPSA71.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-nitrosoindazole-3-carbonitrile?
The IUPAC name of 1-nitrosoindazole-3-carbonitrile (CID 119095189) is 1-nitrosoindazole-3-carbonitrile.
What is the SMILES notation for 1-nitrosoindazole-3-carbonitrile?
The canonical SMILES for 1-nitrosoindazole-3-carbonitrile is N#Cc1nn(N=O)c2ccccc12.
What is the InChIKey of 1-nitrosoindazole-3-carbonitrile?
The InChIKey is XZMMRIYVTPHWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N4O/c9-5-7-6-3-1-2-4-8(6)12(10-7)11-13/h1-4H.
What are the key properties of 1-nitrosoindazole-3-carbonitrile?
1-nitrosoindazole-3-carbonitrile has a molecular weight of 172.15 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrosoindazole-3-carbonitrile is sourced from PubChem (CID 119095189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).