5,5-dimethyl-3H-cyclohepta[b]pyrrole

C11H13N — CID 135167812

IUPAC5,5-dimethyl-3H-cyclohepta[b]pyrrole
SMILESCC1(C)C=CC=C2N=CCC2=C1
InChIInChI=1S/C11H13N/c1-11(2)6-3-4-10-9(8-11)5-7-12-10/h3-4,6-8H,5H2,1-2H3
InChIKeyBIVLBPVDLPPHMS-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.87
Rot. Bonds

About 5,5-dimethyl-3H-cyclohepta[b]pyrrole

5,5-dimethyl-3H-cyclohepta[b]pyrrole (PubChem CID 135167812) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 5,5-dimethyl-3H-cyclohepta[b]pyrrole.

Molecular Properties

Compound Name5,5-dimethyl-3H-cyclohepta[b]pyrrole
PubChem CID135167812
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name5,5-dimethyl-3H-cyclohepta[b]pyrrole
SMILESCC1(C)C=CC=C2N=CCC2=C1
InChIInChI=1S/C11H13N/c1-11(2)6-3-4-10-9(8-11)5-7-12-10/h3-4,6-8H,5H2,1-2H3
InChIKeyBIVLBPVDLPPHMS-UHFFFAOYSA-N
XLogP2.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3H-cyclohepta[b]pyrrole?
The IUPAC name of 5,5-dimethyl-3H-cyclohepta[b]pyrrole (CID 135167812) is 5,5-dimethyl-3H-cyclohepta[b]pyrrole.
What is the SMILES notation for 5,5-dimethyl-3H-cyclohepta[b]pyrrole?
The canonical SMILES for 5,5-dimethyl-3H-cyclohepta[b]pyrrole is CC1(C)C=CC=C2N=CCC2=C1.
What is the InChIKey of 5,5-dimethyl-3H-cyclohepta[b]pyrrole?
The InChIKey is BIVLBPVDLPPHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-11(2)6-3-4-10-9(8-11)5-7-12-10/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 5,5-dimethyl-3H-cyclohepta[b]pyrrole?
5,5-dimethyl-3H-cyclohepta[b]pyrrole has a molecular weight of 159.23 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3H-cyclohepta[b]pyrrole is sourced from PubChem (CID 135167812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).