7-methyl-3H-pyrrolo[3,4-b]azepine-6,8-dione

C9H8N2O2 — CID 142123825

IUPAC7-methyl-3H-pyrrolo[3,4-b]azepine-6,8-dione
SMILESCN1C(=O)C2=C(N=CCC=C2)C1=O
InChIInChI=1S/C9H8N2O2/c1-11-8(12)6-4-2-3-5-10-7(6)9(11)13/h2,4-5H,3H2,1H3
InChIKeyFDBYXEIYDDYJST-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.27
Rot. Bonds

About 7-methyl-3H-pyrrolo[3,4-b]azepine-6,8-dione

7-methyl-3H-pyrrolo[3,4-b]azepine-6,8-dione (PubChem CID 142123825) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 7-methyl-3H-pyrrolo[3,4-b]azepine-6,8-dione.

Molecular Properties

Compound Name7-methyl-3H-pyrrolo[3,4-b]azepine-6,8-dione
PubChem CID142123825
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name7-methyl-3H-pyrrolo[3,4-b]azepine-6,8-dione
SMILESCN1C(=O)C2=C(N=CCC=C2)C1=O
InChIInChI=1S/C9H8N2O2/c1-11-8(12)6-4-2-3-5-10-7(6)9(11)13/h2,4-5H,3H2,1H3
InChIKeyFDBYXEIYDDYJST-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 ≤ 500176.17
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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Related Compounds

Ethane;7-methyl-3,8-dihydropyrrolo[3,4-b]azepin-6-one
CID 142389284
4-ethenyl-3-(ethylideneamino)-1-methyl-2H-pyrrol-5-one
CID 145127025
3-Ethenyl-1-methyl-4-(methylideneamino)pyrrole-2,5-dione
CID 145558722
CID 153340922
CID 153340922
CID 153340924
CID 153340924
CID 156794152
CID 156794152
7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one;ethane
CID 156794178
9-Tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraen-8-one
CID 167227225
3-(ethylideneamino)-1-propan-2-yl-4-[(Z)-prop-1-enyl]-2H-pyrrol-5-one
CID 167240247
4-ethenyl-1-propan-2-yl-3-(propylideneamino)-2H-pyrrol-5-one
CID 170081850
7-Methyl-3,8-dihydropyrrolo[3,4-b]azepin-6-one
CID 142389285
7,8-dihydro-3H-pyrrolo[3,4-b]azepin-6-one
CID 153340923

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3H-pyrrolo[3,4-b]azepine-6,8-dione?
The IUPAC name of 7-methyl-3H-pyrrolo[3,4-b]azepine-6,8-dione (CID 142123825) is 7-methyl-3H-pyrrolo[3,4-b]azepine-6,8-dione.
What is the SMILES notation for 7-methyl-3H-pyrrolo[3,4-b]azepine-6,8-dione?
The canonical SMILES for 7-methyl-3H-pyrrolo[3,4-b]azepine-6,8-dione is CN1C(=O)C2=C(N=CCC=C2)C1=O.
What is the InChIKey of 7-methyl-3H-pyrrolo[3,4-b]azepine-6,8-dione?
The InChIKey is FDBYXEIYDDYJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-11-8(12)6-4-2-3-5-10-7(6)9(11)13/h2,4-5H,3H2,1H3.
What are the key properties of 7-methyl-3H-pyrrolo[3,4-b]azepine-6,8-dione?
7-methyl-3H-pyrrolo[3,4-b]azepine-6,8-dione has a molecular weight of 176.17 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 7-methyl-3H-pyrrolo[3,4-b]azepine-6,8-dione is sourced from PubChem (CID 142123825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).