(3aS,9bS)-6-bromo-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole

C12H14BrNO — CID 147653864

IUPAC(3aS,9bS)-6-bromo-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole
SMILESC[C@@]12COc3c(Br)cccc3[C@@H]1CCN2
InChIInChI=1S/C12H14BrNO/c1-12-7-15-11-8(3-2-4-10(11)13)9(12)5-6-14-12/h2-4,9,14H,5-7H2,1H3/t9-,12+/m0/s1
InChIKeyGKALLXNUCAXRAR-JOYOIKCWSA-N
MW268.15 g/mol
LogP2.68
Rot. Bonds

About (3aS,9bS)-6-bromo-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole

(3aS,9bS)-6-bromo-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole (PubChem CID 147653864) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is (3aS,9bS)-6-bromo-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole.

Molecular Properties

Compound Name(3aS,9bS)-6-bromo-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole
PubChem CID147653864
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name(3aS,9bS)-6-bromo-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole
SMILESC[C@@]12COc3c(Br)cccc3[C@@H]1CCN2
InChIInChI=1S/C12H14BrNO/c1-12-7-15-11-8(3-2-4-10(11)13)9(12)5-6-14-12/h2-4,9,14H,5-7H2,1H3/t9-,12+/m0/s1
InChIKeyGKALLXNUCAXRAR-JOYOIKCWSA-N
XLogP2.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,9bS)-6-bromo-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,9bS)-3a-methyl-6-phenyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole
CID 153287542
[(3aS,9bS)-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrol-8-yl]methanol
CID 153287549
(4R)-8-bromo-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 91844828
8-bromo-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 71432700
(8-bromo-3,4-dihydro-2H-chromen-4-yl)methanamine
CID 82387181
(3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
CID 67167237
7-bromo-N-methoxy-2,3-dihydro-1-benzofuran-3-amine
CID 81481939
9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512414
(4R)-4-(2-bromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186085
6-bromo-4,4-dimethyl-1,2,3,4a,10,10a-hexahydrophenoxazine
CID 114287306
2-(2-bromophenyl)-2-methylpiperidin-4-ol
CID 83557153
2-(2-bromo-6-methoxyphenyl)-2-methylpyrrolidine
CID 117428399

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-6-bromo-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole?
The IUPAC name of (3aS,9bS)-6-bromo-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole (CID 147653864) is (3aS,9bS)-6-bromo-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole.
What is the SMILES notation for (3aS,9bS)-6-bromo-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole?
The canonical SMILES for (3aS,9bS)-6-bromo-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole is C[C@@]12COc3c(Br)cccc3[C@@H]1CCN2.
What is the InChIKey of (3aS,9bS)-6-bromo-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole?
The InChIKey is GKALLXNUCAXRAR-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-12-7-15-11-8(3-2-4-10(11)13)9(12)5-6-14-12/h2-4,9,14H,5-7H2,1H3/t9-,12+/m0/s1.
What are the key properties of (3aS,9bS)-6-bromo-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole?
(3aS,9bS)-6-bromo-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole has a molecular weight of 268.15 g/mol, XLogP of 2.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-6-bromo-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole is sourced from PubChem (CID 147653864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).