(3aR,10bS)-10-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole

C12H14BrNO — CID 67168389

IUPAC(3aR,10bS)-10-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
SMILESBrc1cccc2c1[C@H]1CNC[C@@H]1CCO2
InChIInChI=1S/C12H14BrNO/c13-10-2-1-3-11-12(10)9-7-14-6-8(9)4-5-15-11/h1-3,8-9,14H,4-7H2/t8-,9-/m0/s1
InChIKeyCJQIWGJHOXRATA-IUCAKERBSA-N
MW268.15 g/mol
LogP2.53
Rot. Bonds

About (3aR,10bS)-10-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole

(3aR,10bS)-10-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole (PubChem CID 67168389) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is (3aR,10bS)-10-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aR,10bS)-10-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
PubChem CID67168389
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name(3aR,10bS)-10-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
SMILESBrc1cccc2c1[C@H]1CNC[C@@H]1CCO2
InChIInChI=1S/C12H14BrNO/c13-10-2-1-3-11-12(10)9-7-14-6-8(9)4-5-15-11/h1-3,8-9,14H,4-7H2/t8-,9-/m0/s1
InChIKeyCJQIWGJHOXRATA-IUCAKERBSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,10bS)-10-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
The IUPAC name of (3aR,10bS)-10-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole (CID 67168389) is (3aR,10bS)-10-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole.
What is the SMILES notation for (3aR,10bS)-10-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
The canonical SMILES for (3aR,10bS)-10-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole is Brc1cccc2c1[C@H]1CNC[C@@H]1CCO2.
What is the InChIKey of (3aR,10bS)-10-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
The InChIKey is CJQIWGJHOXRATA-IUCAKERBSA-N. The full InChI is InChI=1S/C12H14BrNO/c13-10-2-1-3-11-12(10)9-7-14-6-8(9)4-5-15-11/h1-3,8-9,14H,4-7H2/t8-,9-/m0/s1.
What are the key properties of (3aR,10bS)-10-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
(3aR,10bS)-10-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole has a molecular weight of 268.15 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10bS)-10-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole is sourced from PubChem (CID 67168389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).