(3aR,9bR)-6-chloro-7-methyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole

C12H14ClNO — CID 25231082

IUPAC(3aR,9bR)-6-chloro-7-methyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole
SMILESCc1ccc2c(c1Cl)CO[C@H]1CNC[C@@H]21
InChIInChI=1S/C12H14ClNO/c1-7-2-3-8-9-4-14-5-11(9)15-6-10(8)12(7)13/h2-3,9,11,14H,4-6H2,1H3/t9-,11-/m0/s1
InChIKeyLEAQUFDWOYOJCM-ONGXEEELSA-N
MW223.70 g/mol
LogP2.23
Rot. Bonds

About (3aR,9bR)-6-chloro-7-methyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole

(3aR,9bR)-6-chloro-7-methyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole (PubChem CID 25231082) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is (3aR,9bR)-6-chloro-7-methyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,9bR)-6-chloro-7-methyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole
PubChem CID25231082
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name(3aR,9bR)-6-chloro-7-methyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole
SMILESCc1ccc2c(c1Cl)CO[C@H]1CNC[C@@H]21
InChIInChI=1S/C12H14ClNO/c1-7-2-3-8-9-4-14-5-11(9)15-6-10(8)12(7)13/h2-3,9,11,14H,4-6H2,1H3/t9-,11-/m0/s1
InChIKeyLEAQUFDWOYOJCM-ONGXEEELSA-N
XLogP2.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,9bR)-6-chloro-7-methyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole with MolForge

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Related Compounds

(3aR,9bR)-6-phenyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole
CID 25230247
6-chloro-3a,7-dimethyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 70664486
(3aR,9bR)-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole-7,8-diol
CID 131860304
9-chloro-6-methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
CID 69438321
N-[[(4R)-8-chloro-7-methyl-3,4-dihydro-1H-isochromen-4-yl]methyl]propan-1-amine
CID 163883679
(1S,9R)-8-oxa-3,5,11-triaza-4-phosphatricyclo[7.3.0.02,6]dodec-2(6)-ene
CID 162738915
[(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol
CID 129493656
2-cyclopropyl-6-(2,4-dimethylphenyl)morpholine
CID 63296925
(1R)-1,5-dimethyl-1,3-dihydro-2-benzofuran-4-ol
CID 124706849
(3R,4S)-4-(4-chlorophenyl)pyrrolidin-3-ol
CID 125117368
(3R,4S)-8-chloro-3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine
CID 134223097
7-chloro-3,6-dimethyl-2,3-dihydro-1-benzofuran;ethane
CID 143804356

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-6-chloro-7-methyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole?
The IUPAC name of (3aR,9bR)-6-chloro-7-methyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole (CID 25231082) is (3aR,9bR)-6-chloro-7-methyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole.
What is the SMILES notation for (3aR,9bR)-6-chloro-7-methyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole?
The canonical SMILES for (3aR,9bR)-6-chloro-7-methyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole is Cc1ccc2c(c1Cl)CO[C@H]1CNC[C@@H]21.
What is the InChIKey of (3aR,9bR)-6-chloro-7-methyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole?
The InChIKey is LEAQUFDWOYOJCM-ONGXEEELSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-7-2-3-8-9-4-14-5-11(9)15-6-10(8)12(7)13/h2-3,9,11,14H,4-6H2,1H3/t9-,11-/m0/s1.
What are the key properties of (3aR,9bR)-6-chloro-7-methyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole?
(3aR,9bR)-6-chloro-7-methyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole has a molecular weight of 223.70 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-6-chloro-7-methyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole is sourced from PubChem (CID 25231082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).