7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine

C16H21BrN2O2 — CID 165368268

IUPAC7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine
SMILESCC1(C)CN2CCCC2C([N+](=O)[O-])C1c1ccccc1Br
InChIInChI=1S/C16H21BrN2O2/c1-16(2)10-18-9-5-8-13(18)15(19(20)21)14(16)11-6-3-4-7-12(11)17/h3-4,6-7,13-15H,5,8-10H2,1-2H3
InChIKeyHTJFNDIILRQNSN-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.68
Rot. Bonds2

About 7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine

7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine (PubChem CID 165368268) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine.

Molecular Properties

Compound Name7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine
PubChem CID165368268
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine
SMILESCC1(C)CN2CCCC2C([N+](=O)[O-])C1c1ccccc1Br
InChIInChI=1S/C16H21BrN2O2/c1-16(2)10-18-9-5-8-13(18)15(19(20)21)14(16)11-6-3-4-7-12(11)17/h3-4,6-7,13-15H,5,8-10H2,1-2H3
InChIKeyHTJFNDIILRQNSN-UHFFFAOYSA-N
XLogP3.68
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine 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
6,6-dimethyl-8-nitro-7-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine-5-carbonitrile
CID 165368257
(2R)-2-(2-bromophenyl)-N,N-dimethylpyrrolidine-1-sulfonamide
CID 97055840
ethyl (1R,2R,3S,4R)-1-acetyl-2-(2-bromophenyl)-4-hydroxy-4-methyl-3-nitrocyclohexane-1-carboxylate
CID 140557368
methyl 2-[(1R,2R,3R)-2-(2-bromophenyl)-3-nitrocyclopropyl]-2-oxoacetate
CID 102499981
(5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 23643030
(4R)-4-(2-bromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186085
5,7-dimethyl-2-(2-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 829298
6-nitro-6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine
CID 58567903
5-(2-bromophenyl)-3-ethylimidazolidine-2,4-dione
CID 154762580
(2S)-2-amino-1-[(2R)-2-(2-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 124568245

Frequently Asked Questions

What is the IUPAC name of 7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine?
The IUPAC name of 7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine (CID 165368268) is 7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine.
What is the SMILES notation for 7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine?
The canonical SMILES for 7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine is CC1(C)CN2CCCC2C([N+](=O)[O-])C1c1ccccc1Br.
What is the InChIKey of 7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine?
The InChIKey is HTJFNDIILRQNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-16(2)10-18-9-5-8-13(18)15(19(20)21)14(16)11-6-3-4-7-12(11)17/h3-4,6-7,13-15H,5,8-10H2,1-2H3.
What are the key properties of 7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine?
7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine has a molecular weight of 353.26 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromophenyl)-6,6-dimethyl-8-nitro-2,3,5,7,8,8a-hexahydro-1H-indolizine is sourced from PubChem (CID 165368268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).