2-tert-butyl-3,3a-dihydrocyclohepta[b]pyrrole

C13H17N — CID 11446790

IUPAC2-tert-butyl-3,3a-dihydrocyclohepta[b]pyrrole
SMILESCC(C)(C)C1=NC2=CC=CC=CC2C1
InChIInChI=1S/C13H17N/c1-13(2,3)12-9-10-7-5-4-6-8-11(10)14-12/h4-8,10H,9H2,1-3H3
InChIKeyGZANYMOUACYCOT-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.50
Rot. Bonds

About 2-tert-butyl-3,3a-dihydrocyclohepta[b]pyrrole

2-tert-butyl-3,3a-dihydrocyclohepta[b]pyrrole (PubChem CID 11446790) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-tert-butyl-3,3a-dihydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Name2-tert-butyl-3,3a-dihydrocyclohepta[b]pyrrole
PubChem CID11446790
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name2-tert-butyl-3,3a-dihydrocyclohepta[b]pyrrole
SMILESCC(C)(C)C1=NC2=CC=CC=CC2C1
InChIInChI=1S/C13H17N/c1-13(2,3)12-9-10-7-5-4-6-8-11(10)14-12/h4-8,10H,9H2,1-3H3
InChIKeyGZANYMOUACYCOT-UHFFFAOYSA-N
XLogP3.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,3,5,5-Pentamethylcyclohepta[b]pyrrole
CID 123731253
(5E)-5-[(Z)-but-2-enylidene]-2,3,3-trimethyl-4-methylidenepyrrole
CID 124196299
(4Z,5E)-2-ethyl-3,3-dimethyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-5-prop-2-enylidenepyrrole
CID 130220120
(4Z)-4-[(Z)-but-2-enylidene]-2,3,3-trimethyl-5-methylidenepyrrole
CID 130471558
2,2-dimethyl-N-[1-(5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)ethenyl]pentan-3-imine
CID 138668494
2-Cyclohex-2-en-1-yl-4,4-dimethyl-6-methylidenequinoline
CID 140979490
9,10,10-Trimethyl-8-azatricyclo[5.3.0.01,3]deca-4,6,8-triene
CID 143027531
3-[(1Z)-buta-1,3-dienyl]-2-ethyl-5-methyl-3H-pyrrole;ethane
CID 145334650
ethane;3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole
CID 145436624
3,3,5,5-tetramethyl-2-[(E)-prop-1-enyl]cyclohepta[b]pyrrole
CID 145436625
(3R,6E)-6-[(Z)-but-2-enylidene]-2,3-dimethyl-4,5-dihydro-3H-pyridine
CID 145702502
1-(1-methylcyclopenta-2,4-dien-1-yl)-N-[(Z)-4-methylpent-2-en-3-yl]ethanimine
CID 146359438

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,3a-dihydrocyclohepta[b]pyrrole?
The IUPAC name of 2-tert-butyl-3,3a-dihydrocyclohepta[b]pyrrole (CID 11446790) is 2-tert-butyl-3,3a-dihydrocyclohepta[b]pyrrole.
What is the SMILES notation for 2-tert-butyl-3,3a-dihydrocyclohepta[b]pyrrole?
The canonical SMILES for 2-tert-butyl-3,3a-dihydrocyclohepta[b]pyrrole is CC(C)(C)C1=NC2=CC=CC=CC2C1.
What is the InChIKey of 2-tert-butyl-3,3a-dihydrocyclohepta[b]pyrrole?
The InChIKey is GZANYMOUACYCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-13(2,3)12-9-10-7-5-4-6-8-11(10)14-12/h4-8,10H,9H2,1-3H3.
What are the key properties of 2-tert-butyl-3,3a-dihydrocyclohepta[b]pyrrole?
2-tert-butyl-3,3a-dihydrocyclohepta[b]pyrrole has a molecular weight of 187.29 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,3a-dihydrocyclohepta[b]pyrrole is sourced from PubChem (CID 11446790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).