ethane;2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole

C14H23N — CID 142299448

IUPACethane;2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole
SMILESCC.CN1CC2=C(C=CC(C)(C)C=C2)C1
InChIInChI=1S/C12H17N.C2H6/c1-12(2)6-4-10-8-13(3)9-11(10)5-7-12;1-2/h4-7H,8-9H2,1-3H3;1-2H3
InChIKeyFQQFLWRBIRUHEW-UHFFFAOYSA-N
MW205.34 g/mol
LogP3.41
Rot. Bonds

About ethane;2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole

ethane;2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole (PubChem CID 142299448) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is ethane;2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole.

Molecular Properties

Compound Nameethane;2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole
PubChem CID142299448
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Nameethane;2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole
SMILESCC.CN1CC2=C(C=CC(C)(C)C=C2)C1
InChIInChI=1S/C12H17N.C2H6/c1-12(2)6-4-10-8-13(3)9-11(10)5-7-12;1-2/h4-7H,8-9H2,1-3H3;1-2H3
InChIKeyFQQFLWRBIRUHEW-UHFFFAOYSA-N
XLogP3.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole?
The IUPAC name of ethane;2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole (CID 142299448) is ethane;2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole.
What is the SMILES notation for ethane;2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole?
The canonical SMILES for ethane;2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole is CC.CN1CC2=C(C=CC(C)(C)C=C2)C1.
What is the InChIKey of ethane;2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole?
The InChIKey is FQQFLWRBIRUHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.C2H6/c1-12(2)6-4-10-8-13(3)9-11(10)5-7-12;1-2/h4-7H,8-9H2,1-3H3;1-2H3.
What are the key properties of ethane;2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole?
ethane;2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole has a molecular weight of 205.34 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole is sourced from PubChem (CID 142299448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).