4-(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyridine-2-carbonitrile

C13H15N5O2 — CID 76848174

IUPAC4-(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyridine-2-carbonitrile
SMILESN#Cc1cc(C2NNC3CCC([N+](=O)[O-])CC32)ccn1
InChIInChI=1S/C13H15N5O2/c14-7-9-5-8(3-4-15-9)13-11-6-10(18(19)20)1-2-12(11)16-17-13/h3-5,10-13,16-17H,1-2,6H2
InChIKeyYRUYBVOHENEXAU-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.92
Rot. Bonds2

About 4-(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyridine-2-carbonitrile

4-(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyridine-2-carbonitrile (PubChem CID 76848174) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 4-(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyridine-2-carbonitrile
PubChem CID76848174
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name4-(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyridine-2-carbonitrile
SMILESN#Cc1cc(C2NNC3CCC([N+](=O)[O-])CC32)ccn1
InChIInChI=1S/C13H15N5O2/c14-7-9-5-8(3-4-15-9)13-11-6-10(18(19)20)1-2-12(11)16-17-13/h3-5,10-13,16-17H,1-2,6H2
InChIKeyYRUYBVOHENEXAU-UHFFFAOYSA-N
XLogP0.92
TPSA103.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyridine-2-carbonitrile with MolForge

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Related Compounds

5-nitro-3-[5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 71302727
3-(5-fluoro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine
CID 134080320
3-(5-fluoro-2-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134080321
3-(6-fluoro-2-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134080323
5-nitro-2-pyridin-2-ylmethyl-1H-indazole
CID 22496150
3-(2-chloro-4-pyridinyl)-5-nitro-2,3-dihydro-1H-indazole
CID 89743187
2-[5-(2-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyridine
CID 10754352
6-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 52987718
3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine
CID 71302822
3-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine
CID 71302826
3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine
CID 71302831
5-nitro-3-pyridin-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 71303793

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyridine-2-carbonitrile?
The IUPAC name of 4-(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyridine-2-carbonitrile (CID 76848174) is 4-(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyridine-2-carbonitrile?
The canonical SMILES for 4-(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyridine-2-carbonitrile is N#Cc1cc(C2NNC3CCC([N+](=O)[O-])CC32)ccn1.
What is the InChIKey of 4-(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyridine-2-carbonitrile?
The InChIKey is YRUYBVOHENEXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c14-7-9-5-8(3-4-15-9)13-11-6-10(18(19)20)1-2-12(11)16-17-13/h3-5,10-13,16-17H,1-2,6H2.
What are the key properties of 4-(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyridine-2-carbonitrile?
4-(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyridine-2-carbonitrile has a molecular weight of 273.30 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 76848174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).