(7S,8R,8aS)-6,6-dimethyl-8-nitro-7-(4-nitrophenyl)-2,3,5,7,8,8a-hexahydro-1H-indolizine

C16H21N3O4 — CID 165368296

IUPAC(7S,8R,8aS)-6,6-dimethyl-8-nitro-7-(4-nitrophenyl)-2,3,5,7,8,8a-hexahydro-1H-indolizine
SMILESCC1(C)CN2CCC[C@H]2[C@H]([N+](=O)[O-])[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O4/c1-16(2)10-17-9-3-4-13(17)15(19(22)23)14(16)11-5-7-12(8-6-11)18(20)21/h5-8,13-15H,3-4,9-10H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyHVCZROMYMRPLBD-ZNMIVQPWSA-N
MW319.36 g/mol
LogP2.83
Rot. Bonds3

About (7S,8R,8aS)-6,6-dimethyl-8-nitro-7-(4-nitrophenyl)-2,3,5,7,8,8a-hexahydro-1H-indolizine

(7S,8R,8aS)-6,6-dimethyl-8-nitro-7-(4-nitrophenyl)-2,3,5,7,8,8a-hexahydro-1H-indolizine (PubChem CID 165368296) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (7S,8R,8aS)-6,6-dimethyl-8-nitro-7-(4-nitrophenyl)-2,3,5,7,8,8a-hexahydro-1H-indolizine.

Molecular Properties

Compound Name(7S,8R,8aS)-6,6-dimethyl-8-nitro-7-(4-nitrophenyl)-2,3,5,7,8,8a-hexahydro-1H-indolizine
PubChem CID165368296
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(7S,8R,8aS)-6,6-dimethyl-8-nitro-7-(4-nitrophenyl)-2,3,5,7,8,8a-hexahydro-1H-indolizine
SMILESCC1(C)CN2CCC[C@H]2[C@H]([N+](=O)[O-])[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H21N3O4/c1-16(2)10-17-9-3-4-13(17)15(19(22)23)14(16)11-5-7-12(8-6-11)18(20)21/h5-8,13-15H,3-4,9-10H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyHVCZROMYMRPLBD-ZNMIVQPWSA-N
XLogP2.83
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7,7-dimethyl-9-nitro-8-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine
CID 165368297
7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine
CID 165368268
6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile
CID 165368257
1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene
CID 914874
1-methyl-4-[2-(4-nitrophenyl)cyclopropyl]piperazine
CID 175493858
(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
3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120779851
(6R,7R)-7-nitro-6-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 102111629
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane
CID 15469334
3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane
CID 23278525

Frequently Asked Questions

What is the IUPAC name of (7S,8R,8aS)-6,6-dimethyl-8-nitro-7-(4-nitrophenyl)-2,3,5,7,8,8a-hexahydro-1H-indolizine?
The IUPAC name of (7S,8R,8aS)-6,6-dimethyl-8-nitro-7-(4-nitrophenyl)-2,3,5,7,8,8a-hexahydro-1H-indolizine (CID 165368296) is (7S,8R,8aS)-6,6-dimethyl-8-nitro-7-(4-nitrophenyl)-2,3,5,7,8,8a-hexahydro-1H-indolizine.
What is the SMILES notation for (7S,8R,8aS)-6,6-dimethyl-8-nitro-7-(4-nitrophenyl)-2,3,5,7,8,8a-hexahydro-1H-indolizine?
The canonical SMILES for (7S,8R,8aS)-6,6-dimethyl-8-nitro-7-(4-nitrophenyl)-2,3,5,7,8,8a-hexahydro-1H-indolizine is CC1(C)CN2CCC[C@H]2[C@H]([N+](=O)[O-])[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (7S,8R,8aS)-6,6-dimethyl-8-nitro-7-(4-nitrophenyl)-2,3,5,7,8,8a-hexahydro-1H-indolizine?
The InChIKey is HVCZROMYMRPLBD-ZNMIVQPWSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-16(2)10-17-9-3-4-13(17)15(19(22)23)14(16)11-5-7-12(8-6-11)18(20)21/h5-8,13-15H,3-4,9-10H2,1-2H3/t13-,14+,15-/m0/s1.
What are the key properties of (7S,8R,8aS)-6,6-dimethyl-8-nitro-7-(4-nitrophenyl)-2,3,5,7,8,8a-hexahydro-1H-indolizine?
(7S,8R,8aS)-6,6-dimethyl-8-nitro-7-(4-nitrophenyl)-2,3,5,7,8,8a-hexahydro-1H-indolizine has a molecular weight of 319.36 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,8aS)-6,6-dimethyl-8-nitro-7-(4-nitrophenyl)-2,3,5,7,8,8a-hexahydro-1H-indolizine is sourced from PubChem (CID 165368296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).