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

C12H17N — CID 142096934

IUPAC2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole
SMILESCN1CC2=C(C=CC(C)(C)C=C2)C1
InChIInChI=1S/C12H17N/c1-12(2)6-4-10-8-13(3)9-11(10)5-7-12/h4-7H,8-9H2,1-3H3
InChIKeyBBYLXNXCVWECIQ-UHFFFAOYSA-N
MW175.27 g/mol
LogP2.38
Rot. Bonds

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

2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole (PubChem CID 142096934) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole.

Molecular Properties

Compound Name2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole
PubChem CID142096934
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole
SMILESCN1CC2=C(C=CC(C)(C)C=C2)C1
InChIInChI=1S/C12H17N/c1-12(2)6-4-10-8-13(3)9-11(10)5-7-12/h4-7H,8-9H2,1-3H3
InChIKeyBBYLXNXCVWECIQ-UHFFFAOYSA-N
XLogP2.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole?
The IUPAC name of 2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole (CID 142096934) is 2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole.
What is the SMILES notation for 2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole?
The canonical SMILES for 2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole is CN1CC2=C(C=CC(C)(C)C=C2)C1.
What is the InChIKey of 2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole?
The InChIKey is BBYLXNXCVWECIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-12(2)6-4-10-8-13(3)9-11(10)5-7-12/h4-7H,8-9H2,1-3H3.
What are the key properties of 2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole?
2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole has a molecular weight of 175.27 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-1,3-dihydrocyclohepta[c]pyrrole is sourced from PubChem (CID 142096934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).