9-methyl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole

C13H17NO — CID 67166489

IUPAC9-methyl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
SMILESCc1ccc2c(c1)C1CNCC1CCO2
InChIInChI=1S/C13H17NO/c1-9-2-3-13-11(6-9)12-8-14-7-10(12)4-5-15-13/h2-3,6,10,12,14H,4-5,7-8H2,1H3
InChIKeyXNZCQBBDSNIRFQ-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.08
Rot. Bonds

About 9-methyl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole

9-methyl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole (PubChem CID 67166489) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 9-methyl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole.

Molecular Properties

Compound Name9-methyl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
PubChem CID67166489
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name9-methyl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
SMILESCc1ccc2c(c1)C1CNCC1CCO2
InChIInChI=1S/C13H17NO/c1-9-2-3-13-11(6-9)12-8-14-7-10(12)4-5-15-13/h2-3,6,10,12,14H,4-5,7-8H2,1H3
InChIKeyXNZCQBBDSNIRFQ-UHFFFAOYSA-N
XLogP2.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
The IUPAC name of 9-methyl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole (CID 67166489) is 9-methyl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole.
What is the SMILES notation for 9-methyl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
The canonical SMILES for 9-methyl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole is Cc1ccc2c(c1)C1CNCC1CCO2.
What is the InChIKey of 9-methyl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
The InChIKey is XNZCQBBDSNIRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-9-2-3-13-11(6-9)12-8-14-7-10(12)4-5-15-13/h2-3,6,10,12,14H,4-5,7-8H2,1H3.
What are the key properties of 9-methyl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
9-methyl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole has a molecular weight of 203.29 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole is sourced from PubChem (CID 67166489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).