5-methyl-2,3,7,8-tetrahydro-1H-pyrrolo[1,2-a]azepine-6,9-dicarbonitrile

C12H13N3 — CID 12676705

IUPAC5-methyl-2,3,7,8-tetrahydro-1H-pyrrolo[1,2-a]azepine-6,9-dicarbonitrile
SMILESCC1=C(C#N)CCC(C#N)=C2CCCN12
InChIInChI=1S/C12H13N3/c1-9-10(7-13)4-5-11(8-14)12-3-2-6-15(9)12/h2-6H2,1H3
InChIKeyDCQZHSRYWRAFSV-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.45
Rot. Bonds

About 5-methyl-2,3,7,8-tetrahydro-1H-pyrrolo[1,2-a]azepine-6,9-dicarbonitrile

5-methyl-2,3,7,8-tetrahydro-1H-pyrrolo[1,2-a]azepine-6,9-dicarbonitrile (PubChem CID 12676705) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 5-methyl-2,3,7,8-tetrahydro-1H-pyrrolo[1,2-a]azepine-6,9-dicarbonitrile.

Molecular Properties

Compound Name5-methyl-2,3,7,8-tetrahydro-1H-pyrrolo[1,2-a]azepine-6,9-dicarbonitrile
PubChem CID12676705
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name5-methyl-2,3,7,8-tetrahydro-1H-pyrrolo[1,2-a]azepine-6,9-dicarbonitrile
SMILESCC1=C(C#N)CCC(C#N)=C2CCCN12
InChIInChI=1S/C12H13N3/c1-9-10(7-13)4-5-11(8-14)12-3-2-6-15(9)12/h2-6H2,1H3
InChIKeyDCQZHSRYWRAFSV-UHFFFAOYSA-N
XLogP2.45
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-methyl-2,3,7,8-tetrahydro-1H-pyrrolo[1,2-a]azepine-6,9-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3,7,8-tetrahydro-1H-pyrrolo[1,2-a]azepine-6,9-dicarbonitrile?
The IUPAC name of 5-methyl-2,3,7,8-tetrahydro-1H-pyrrolo[1,2-a]azepine-6,9-dicarbonitrile (CID 12676705) is 5-methyl-2,3,7,8-tetrahydro-1H-pyrrolo[1,2-a]azepine-6,9-dicarbonitrile.
What is the SMILES notation for 5-methyl-2,3,7,8-tetrahydro-1H-pyrrolo[1,2-a]azepine-6,9-dicarbonitrile?
The canonical SMILES for 5-methyl-2,3,7,8-tetrahydro-1H-pyrrolo[1,2-a]azepine-6,9-dicarbonitrile is CC1=C(C#N)CCC(C#N)=C2CCCN12.
What is the InChIKey of 5-methyl-2,3,7,8-tetrahydro-1H-pyrrolo[1,2-a]azepine-6,9-dicarbonitrile?
The InChIKey is DCQZHSRYWRAFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-9-10(7-13)4-5-11(8-14)12-3-2-6-15(9)12/h2-6H2,1H3.
What are the key properties of 5-methyl-2,3,7,8-tetrahydro-1H-pyrrolo[1,2-a]azepine-6,9-dicarbonitrile?
5-methyl-2,3,7,8-tetrahydro-1H-pyrrolo[1,2-a]azepine-6,9-dicarbonitrile has a molecular weight of 199.26 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,7,8-tetrahydro-1H-pyrrolo[1,2-a]azepine-6,9-dicarbonitrile is sourced from PubChem (CID 12676705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).