6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile

C17H21N3O2 — CID 165368257

IUPAC6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile
SMILESCC1(C)C(c2ccccc2)C([N+](=O)[O-])C2CCCN2C1C#N
InChIInChI=1S/C17H21N3O2/c1-17(2)14(11-18)19-10-6-9-13(19)16(20(21)22)15(17)12-7-4-3-5-8-12/h3-5,7-8,13-16H,6,9-10H2,1-2H3
InChIKeyUVXNLHGKYZCOBA-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.81
Rot. Bonds2

About 6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile

6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile (PubChem CID 165368257) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile.

Molecular Properties

Compound Name6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile
PubChem CID165368257
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile
SMILESCC1(C)C(c2ccccc2)C([N+](=O)[O-])C2CCCN2C1C#N
InChIInChI=1S/C17H21N3O2/c1-17(2)14(11-18)19-10-6-9-13(19)16(20(21)22)15(17)12-7-4-3-5-8-12/h3-5,7-8,13-16H,6,9-10H2,1-2H3
InChIKeyUVXNLHGKYZCOBA-UHFFFAOYSA-N
XLogP2.81
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile with MolForge

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Related Compounds

7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine
CID 165368297
(7S,8R,8aS)-6,6-dimethyl-8-nitro-7-(4-nitrophenyl)-2,3,5,7,8,8a-hexahydro-1H-indolizine
CID 165368296
(6R,7R)-7-nitro-6-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 102111629
7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine
CID 165368268
(5S)-6-methyl-7-phenyl-1-azabicyclo[3.2.0]heptane
CID 53360597
(5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 71592013
(5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 23643030
(3R,4R,6S)-5,5-dimethyl-2-oxo-4,6-diphenylpiperidine-3-carbonitrile
CID 138970589
(3'R,4'S,5'S)-5'-cyclohexyl-1-methyl-4'-nitro-3'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
CID 132552812
(5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline]
CID 139177650
6-(4-nitrophenyl)-7-(2-phenylpyrrolidin-1-yl)bicyclo[2.2.2]octan-2-one
CID 67042179
(3aR,4R,8aS,8bS)-1'-ethyl-2-(4-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 26897180

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile?
The IUPAC name of 6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile (CID 165368257) is 6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile.
What is the SMILES notation for 6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile?
The canonical SMILES for 6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile is CC1(C)C(c2ccccc2)C([N+](=O)[O-])C2CCCN2C1C#N.
What is the InChIKey of 6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile?
The InChIKey is UVXNLHGKYZCOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(2)14(11-18)19-10-6-9-13(19)16(20(21)22)15(17)12-7-4-3-5-8-12/h3-5,7-8,13-16H,6,9-10H2,1-2H3.
What are the key properties of 6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile?
6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile has a molecular weight of 299.37 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile is sourced from PubChem (CID 165368257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).