1,2,3,3a,4,5-hexahydroimidazo[4,5-b]azepine

C7H11N3 — CID 68704974

IUPAC1,2,3,3a,4,5-hexahydroimidazo[4,5-b]azepine
SMILESC1=CCNC2NCNC2=C1
InChIInChI=1S/C7H11N3/c1-2-4-8-7-6(3-1)9-5-10-7/h1-3,7-10H,4-5H2
InChIKeyKOCDCZGQSALNPK-UHFFFAOYSA-N
MW137.19 g/mol
LogP-0.49
Rot. Bonds

About 1,2,3,3a,4,5-hexahydroimidazo[4,5-b]azepine

1,2,3,3a,4,5-hexahydroimidazo[4,5-b]azepine (PubChem CID 68704974) has the molecular formula C7H11N3 and a molecular weight of 137.19 g/mol. Its IUPAC name is 1,2,3,3a,4,5-hexahydroimidazo[4,5-b]azepine.

Molecular Properties

Compound Name1,2,3,3a,4,5-hexahydroimidazo[4,5-b]azepine
PubChem CID68704974
Molecular FormulaC7H11N3
Molecular Weight137.19 g/mol
Exact Mass137.10
IUPAC Name1,2,3,3a,4,5-hexahydroimidazo[4,5-b]azepine
SMILESC1=CCNC2NCNC2=C1
InChIInChI=1S/C7H11N3/c1-2-4-8-7-6(3-1)9-5-10-7/h1-3,7-10H,4-5H2
InChIKeyKOCDCZGQSALNPK-UHFFFAOYSA-N
XLogP-0.49
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5-hexahydroimidazo[4,5-b]azepine?
The IUPAC name of 1,2,3,3a,4,5-hexahydroimidazo[4,5-b]azepine (CID 68704974) is 1,2,3,3a,4,5-hexahydroimidazo[4,5-b]azepine.
What is the SMILES notation for 1,2,3,3a,4,5-hexahydroimidazo[4,5-b]azepine?
The canonical SMILES for 1,2,3,3a,4,5-hexahydroimidazo[4,5-b]azepine is C1=CCNC2NCNC2=C1.
What is the InChIKey of 1,2,3,3a,4,5-hexahydroimidazo[4,5-b]azepine?
The InChIKey is KOCDCZGQSALNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3/c1-2-4-8-7-6(3-1)9-5-10-7/h1-3,7-10H,4-5H2.
What are the key properties of 1,2,3,3a,4,5-hexahydroimidazo[4,5-b]azepine?
1,2,3,3a,4,5-hexahydroimidazo[4,5-b]azepine has a molecular weight of 137.19 g/mol, XLogP of -0.49, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5-hexahydroimidazo[4,5-b]azepine is sourced from PubChem (CID 68704974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).