6-propan-2-yl-4,5,7,8-tetrahydro-3H-pyrrolo[2,3-d]azepine

C11H18N2 — CID 58325127

IUPAC6-propan-2-yl-4,5,7,8-tetrahydro-3H-pyrrolo[2,3-d]azepine
SMILESCC(C)N1CCC2=C(CC1)N=CC2
InChIInChI=1S/C11H18N2/c1-9(2)13-7-4-10-3-6-12-11(10)5-8-13/h6,9H,3-5,7-8H2,1-2H3
InChIKeyCBGJKMRTLKCXKC-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.22
Rot. Bonds1

About 6-propan-2-yl-4,5,7,8-tetrahydro-3H-pyrrolo[2,3-d]azepine

6-propan-2-yl-4,5,7,8-tetrahydro-3H-pyrrolo[2,3-d]azepine (PubChem CID 58325127) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 6-propan-2-yl-4,5,7,8-tetrahydro-3H-pyrrolo[2,3-d]azepine.

Molecular Properties

Compound Name6-propan-2-yl-4,5,7,8-tetrahydro-3H-pyrrolo[2,3-d]azepine
PubChem CID58325127
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name6-propan-2-yl-4,5,7,8-tetrahydro-3H-pyrrolo[2,3-d]azepine
SMILESCC(C)N1CCC2=C(CC1)N=CC2
InChIInChI=1S/C11H18N2/c1-9(2)13-7-4-10-3-6-12-11(10)5-8-13/h6,9H,3-5,7-8H2,1-2H3
InChIKeyCBGJKMRTLKCXKC-UHFFFAOYSA-N
XLogP2.22
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Propan-2-yl-3,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
CID 58315252
6-Propan-2-yl-3,4,5,7-tetrahydropyrrolo[2,3-c]pyridine
CID 122434810
6-methyl-4,5,7,8-tetrahydro-3H-pyrrolo[2,3-d]azepine
CID 148047023
N-(2-ethylcyclopropen-1-yl)-2-(1-methylpyrrolidin-2-yl)ethanimine
CID 166713673

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-4,5,7,8-tetrahydro-3H-pyrrolo[2,3-d]azepine?
The IUPAC name of 6-propan-2-yl-4,5,7,8-tetrahydro-3H-pyrrolo[2,3-d]azepine (CID 58325127) is 6-propan-2-yl-4,5,7,8-tetrahydro-3H-pyrrolo[2,3-d]azepine.
What is the SMILES notation for 6-propan-2-yl-4,5,7,8-tetrahydro-3H-pyrrolo[2,3-d]azepine?
The canonical SMILES for 6-propan-2-yl-4,5,7,8-tetrahydro-3H-pyrrolo[2,3-d]azepine is CC(C)N1CCC2=C(CC1)N=CC2.
What is the InChIKey of 6-propan-2-yl-4,5,7,8-tetrahydro-3H-pyrrolo[2,3-d]azepine?
The InChIKey is CBGJKMRTLKCXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-9(2)13-7-4-10-3-6-12-11(10)5-8-13/h6,9H,3-5,7-8H2,1-2H3.
What are the key properties of 6-propan-2-yl-4,5,7,8-tetrahydro-3H-pyrrolo[2,3-d]azepine?
6-propan-2-yl-4,5,7,8-tetrahydro-3H-pyrrolo[2,3-d]azepine has a molecular weight of 178.28 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-4,5,7,8-tetrahydro-3H-pyrrolo[2,3-d]azepine is sourced from PubChem (CID 58325127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).