3,7-dimethyl-6,8-dihydro-3H-pyrrolo[3,4-b]azepine

C10H14N2 — CID 143655314

IUPAC3,7-dimethyl-6,8-dihydro-3H-pyrrolo[3,4-b]azepine
SMILESCC1C=CC2=C(CN(C)C2)N=C1
InChIInChI=1S/C10H14N2/c1-8-3-4-9-6-12(2)7-10(9)11-5-8/h3-5,8H,6-7H2,1-2H3
InChIKeyBGXKABWUSHQTJN-UHFFFAOYSA-N
MW162.24 g/mol
LogP1.46
Rot. Bonds

About 3,7-dimethyl-6,8-dihydro-3H-pyrrolo[3,4-b]azepine

3,7-dimethyl-6,8-dihydro-3H-pyrrolo[3,4-b]azepine (PubChem CID 143655314) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 3,7-dimethyl-6,8-dihydro-3H-pyrrolo[3,4-b]azepine.

Molecular Properties

Compound Name3,7-dimethyl-6,8-dihydro-3H-pyrrolo[3,4-b]azepine
PubChem CID143655314
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name3,7-dimethyl-6,8-dihydro-3H-pyrrolo[3,4-b]azepine
SMILESCC1C=CC2=C(CN(C)C2)N=C1
InChIInChI=1S/C10H14N2/c1-8-3-4-9-6-12(2)7-10(9)11-5-8/h3-5,8H,6-7H2,1-2H3
InChIKeyBGXKABWUSHQTJN-UHFFFAOYSA-N
XLogP1.46
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-6,8-dihydro-3H-pyrrolo[3,4-b]azepine?
The IUPAC name of 3,7-dimethyl-6,8-dihydro-3H-pyrrolo[3,4-b]azepine (CID 143655314) is 3,7-dimethyl-6,8-dihydro-3H-pyrrolo[3,4-b]azepine.
What is the SMILES notation for 3,7-dimethyl-6,8-dihydro-3H-pyrrolo[3,4-b]azepine?
The canonical SMILES for 3,7-dimethyl-6,8-dihydro-3H-pyrrolo[3,4-b]azepine is CC1C=CC2=C(CN(C)C2)N=C1.
What is the InChIKey of 3,7-dimethyl-6,8-dihydro-3H-pyrrolo[3,4-b]azepine?
The InChIKey is BGXKABWUSHQTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2/c1-8-3-4-9-6-12(2)7-10(9)11-5-8/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 3,7-dimethyl-6,8-dihydro-3H-pyrrolo[3,4-b]azepine?
3,7-dimethyl-6,8-dihydro-3H-pyrrolo[3,4-b]azepine has a molecular weight of 162.24 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-6,8-dihydro-3H-pyrrolo[3,4-b]azepine is sourced from PubChem (CID 143655314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).