ethane;1-ethyl-6,6-dimethylcyclohepta[b]pyrrole

C17H29N — CID 142138674

IUPACethane;1-ethyl-6,6-dimethylcyclohepta[b]pyrrole
SMILESCC.CC.CCn1ccc2c1C=CC(C)(C)C=C2
InChIInChI=1S/C13H17N.2C2H6/c1-4-14-10-7-11-5-8-13(2,3)9-6-12(11)14;2*1-2/h5-10H,4H2,1-3H3;2*1-2H3
InChIKeyHZHSMOHNXXEOMD-UHFFFAOYSA-N
MW247.43 g/mol
LogP5.63
Rot. Bonds1

About ethane;1-ethyl-6,6-dimethylcyclohepta[b]pyrrole

ethane;1-ethyl-6,6-dimethylcyclohepta[b]pyrrole (PubChem CID 142138674) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is ethane;1-ethyl-6,6-dimethylcyclohepta[b]pyrrole.

Molecular Properties

Compound Nameethane;1-ethyl-6,6-dimethylcyclohepta[b]pyrrole
PubChem CID142138674
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Nameethane;1-ethyl-6,6-dimethylcyclohepta[b]pyrrole
SMILESCC.CC.CCn1ccc2c1C=CC(C)(C)C=C2
InChIInChI=1S/C13H17N.2C2H6/c1-4-14-10-7-11-5-8-13(2,3)9-6-12(11)14;2*1-2/h5-10H,4H2,1-3H3;2*1-2H3
InChIKeyHZHSMOHNXXEOMD-UHFFFAOYSA-N
XLogP5.63
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.43
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-6,6-dimethylcyclohepta[b]pyrrole?
The IUPAC name of ethane;1-ethyl-6,6-dimethylcyclohepta[b]pyrrole (CID 142138674) is ethane;1-ethyl-6,6-dimethylcyclohepta[b]pyrrole.
What is the SMILES notation for ethane;1-ethyl-6,6-dimethylcyclohepta[b]pyrrole?
The canonical SMILES for ethane;1-ethyl-6,6-dimethylcyclohepta[b]pyrrole is CC.CC.CCn1ccc2c1C=CC(C)(C)C=C2.
What is the InChIKey of ethane;1-ethyl-6,6-dimethylcyclohepta[b]pyrrole?
The InChIKey is HZHSMOHNXXEOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.2C2H6/c1-4-14-10-7-11-5-8-13(2,3)9-6-12(11)14;2*1-2/h5-10H,4H2,1-3H3;2*1-2H3.
What are the key properties of ethane;1-ethyl-6,6-dimethylcyclohepta[b]pyrrole?
ethane;1-ethyl-6,6-dimethylcyclohepta[b]pyrrole has a molecular weight of 247.43 g/mol, XLogP of 5.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-6,6-dimethylcyclohepta[b]pyrrole is sourced from PubChem (CID 142138674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).