(3aS,9bS)-8-bromo-5,6-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]quinoline

C13H17BrN2 — CID 11529255

IUPAC(3aS,9bS)-8-bromo-5,6-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]quinoline
SMILESCc1cc(Br)cc2c1N(C)C[C@@H]1CNC[C@H]21
InChIInChI=1S/C13H17BrN2/c1-8-3-10(14)4-11-12-6-15-5-9(12)7-16(2)13(8)11/h3-4,9,12,15H,5-7H2,1-2H3/t9-,12-/m0/s1
InChIKeyVGNZUJGBGFMUJK-CABZTGNLSA-N
MW281.20 g/mol
LogP2.51
Rot. Bonds

About (3aS,9bS)-8-bromo-5,6-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]quinoline

(3aS,9bS)-8-bromo-5,6-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]quinoline (PubChem CID 11529255) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is (3aS,9bS)-8-bromo-5,6-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]quinoline.

Molecular Properties

Compound Name(3aS,9bS)-8-bromo-5,6-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]quinoline
PubChem CID11529255
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name(3aS,9bS)-8-bromo-5,6-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]quinoline
SMILESCc1cc(Br)cc2c1N(C)C[C@@H]1CNC[C@H]21
InChIInChI=1S/C13H17BrN2/c1-8-3-10(14)4-11-12-6-15-5-9(12)7-16(2)13(8)11/h3-4,9,12,15H,5-7H2,1-2H3/t9-,12-/m0/s1
InChIKeyVGNZUJGBGFMUJK-CABZTGNLSA-N
XLogP2.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,9bS)-8-bromo-5-(4-bromophenyl)-3a-methyl-2,3,4,9b-tetrahydro-1H-pyrrolo[2,3-c]quinoline
CID 153287557
5-Bromoindoline-7-carbonitrile
CID 68605986
5-bromo-3,3-dimethyl-2,3-dihydro-1H-indole
CID 11183719
2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine
CID 90677416
6-Bromo-8-methyl-1,2,3,4-tetrahydroquinoline
CID 16793316
5H-Pyrido(4,3-b)indole, 1,2,3,4,4a,9b-hexahydro-8-bromo-2-methyl-, dihydrochloride
CID 218674
6-Bromo-1,2,3,4-tetrahydro-4,4-dimethylquinoline
CID 10823932
5-bromo-3,3-dimethyl-2,3-dihydro-1H-indole hydrochloride
CID 24992965
(3aR,4S,9bS)-8-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26155642
(4aS,9bR)-6-bromo-2,8-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
CID 44409538
2-[(4aS,9aS)-6-bromo-8-fluoro-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine
CID 90677417
(1S)-1-[(1S)-6-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]-2-(4-methylphenyl)ethanamine
CID 171349307

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-8-bromo-5,6-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]quinoline?
The IUPAC name of (3aS,9bS)-8-bromo-5,6-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]quinoline (CID 11529255) is (3aS,9bS)-8-bromo-5,6-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]quinoline.
What is the SMILES notation for (3aS,9bS)-8-bromo-5,6-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]quinoline?
The canonical SMILES for (3aS,9bS)-8-bromo-5,6-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]quinoline is Cc1cc(Br)cc2c1N(C)C[C@@H]1CNC[C@H]21.
What is the InChIKey of (3aS,9bS)-8-bromo-5,6-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]quinoline?
The InChIKey is VGNZUJGBGFMUJK-CABZTGNLSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-8-3-10(14)4-11-12-6-15-5-9(12)7-16(2)13(8)11/h3-4,9,12,15H,5-7H2,1-2H3/t9-,12-/m0/s1.
What are the key properties of (3aS,9bS)-8-bromo-5,6-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]quinoline?
(3aS,9bS)-8-bromo-5,6-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]quinoline has a molecular weight of 281.20 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-8-bromo-5,6-dimethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]quinoline is sourced from PubChem (CID 11529255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).