1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine

C8H12N2 — CID 58443090

IUPAC1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine
SMILESc1cc2c([nH]1)CNCCC2
InChIInChI=1S/C8H12N2/c1-2-7-3-5-10-8(7)6-9-4-1/h3,5,9-10H,1-2,4,6H2
InChIKeySYDPVKIJTFWSMJ-UHFFFAOYSA-N
MW136.20 g/mol
LogP1.05
Rot. Bonds

About 1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine

1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine (PubChem CID 58443090) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine.

Molecular Properties

Compound Name1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine
PubChem CID58443090
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine
SMILESc1cc2c([nH]1)CNCCC2
InChIInChI=1S/C8H12N2/c1-2-7-3-5-10-8(7)6-9-4-1/h3,5,9-10H,1-2,4,6H2
InChIKeySYDPVKIJTFWSMJ-UHFFFAOYSA-N
XLogP1.05
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine with MolForge

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Related Compounds

(5Z)-4,7,8,9-tetrahydro-1H-pyrrolo[2,3-c]azocine
CID 177251607
ethane;2,3,4,5-tetrahydro-1H-2-benzazepine
CID 145125160
4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]azepin-8-one
CID 82417488
1,5,6,7,8,9-hexahydropyrimido[4,5-c]azepin-2-one
CID 83671047
7-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 58285092
6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine
CID 143582940
6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepine
CID 67451485
4,6,7,8-tetrahydro-1H-thiepino[4,3-b]pyrrole
CID 90244269
8-ethyl-2,3,4,5-tetrahydro-1H-2-benzazepine;hydrochloride
CID 75366017
8-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-9-ol
CID 70563386
6,9-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 75464980
3,7,11-triazatricyclo[11.6.2.014,19]henicosa-1(20),13(21),14,16,18-pentaene
CID 15507128

Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine?
The IUPAC name of 1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine (CID 58443090) is 1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine.
What is the SMILES notation for 1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine?
The canonical SMILES for 1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine is c1cc2c([nH]1)CNCCC2.
What is the InChIKey of 1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine?
The InChIKey is SYDPVKIJTFWSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-2-7-3-5-10-8(7)6-9-4-1/h3,5,9-10H,1-2,4,6H2.
What are the key properties of 1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine?
1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine has a molecular weight of 136.20 g/mol, XLogP of 1.05, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine is sourced from PubChem (CID 58443090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).