2-methyl-8H-pyrrolo[3,4-c]azepine-1,3-dione

C9H8N2O2 — CID 142053700

IUPAC2-methyl-8H-pyrrolo[3,4-c]azepine-1,3-dione
SMILESCN1C(=O)C2=C(CC=CN=C2)C1=O
InChIInChI=1S/C9H8N2O2/c1-11-8(12)6-3-2-4-10-5-7(6)9(11)13/h2,4-5H,3H2,1H3
InChIKeyPZQXLLVKGYCJDW-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.27
Rot. Bonds

About 2-methyl-8H-pyrrolo[3,4-c]azepine-1,3-dione

2-methyl-8H-pyrrolo[3,4-c]azepine-1,3-dione (PubChem CID 142053700) has the molecular formula C9H8N2O2 and a molecular weight of 176.18 g/mol. Its IUPAC name is 2-methyl-8H-pyrrolo[3,4-c]azepine-1,3-dione.

Molecular Properties

Compound Name2-methyl-8H-pyrrolo[3,4-c]azepine-1,3-dione
PubChem CID142053700
Molecular FormulaC9H8N2O2
Molecular Weight176.18 g/mol
Exact Mass176.06
IUPAC Name2-methyl-8H-pyrrolo[3,4-c]azepine-1,3-dione
SMILESCN1C(=O)C2=C(CC=CN=C2)C1=O
InChIInChI=1S/C9H8N2O2/c1-11-8(12)6-3-2-4-10-5-7(6)9(11)13/h2,4-5H,3H2,1H3
InChIKeyPZQXLLVKGYCJDW-UHFFFAOYSA-N
XLogP0.27
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8H-pyrrolo[3,4-c]azepine-1,3-dione?
The IUPAC name of 2-methyl-8H-pyrrolo[3,4-c]azepine-1,3-dione (CID 142053700) is 2-methyl-8H-pyrrolo[3,4-c]azepine-1,3-dione.
What is the SMILES notation for 2-methyl-8H-pyrrolo[3,4-c]azepine-1,3-dione?
The canonical SMILES for 2-methyl-8H-pyrrolo[3,4-c]azepine-1,3-dione is CN1C(=O)C2=C(CC=CN=C2)C1=O.
What is the InChIKey of 2-methyl-8H-pyrrolo[3,4-c]azepine-1,3-dione?
The InChIKey is PZQXLLVKGYCJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-11-8(12)6-3-2-4-10-5-7(6)9(11)13/h2,4-5H,3H2,1H3.
What are the key properties of 2-methyl-8H-pyrrolo[3,4-c]azepine-1,3-dione?
2-methyl-8H-pyrrolo[3,4-c]azepine-1,3-dione has a molecular weight of 176.18 g/mol, XLogP of 0.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8H-pyrrolo[3,4-c]azepine-1,3-dione is sourced from PubChem (CID 142053700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).