7-methylidene-2,3a,5,6-tetrahydro-1H-pyrrolo[3,4-c]azepine-3,4-dione

C9H10N2O2 — CID 100934986

IUPAC7-methylidene-2,3a,5,6-tetrahydro-1H-pyrrolo[3,4-c]azepine-3,4-dione
SMILESC=C1C=C2CNC(=O)C2C(=O)NC1
InChIInChI=1S/C9H10N2O2/c1-5-2-6-4-11-9(13)7(6)8(12)10-3-5/h2,7H,1,3-4H2,(H,10,12)(H,11,13)
InChIKeyJXUWEVGBMKYTAJ-UHFFFAOYSA-N
MW178.19 g/mol
LogP-0.66
Rot. Bonds

About 7-methylidene-2,3a,5,6-tetrahydro-1H-pyrrolo[3,4-c]azepine-3,4-dione

7-methylidene-2,3a,5,6-tetrahydro-1H-pyrrolo[3,4-c]azepine-3,4-dione (PubChem CID 100934986) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 7-methylidene-2,3a,5,6-tetrahydro-1H-pyrrolo[3,4-c]azepine-3,4-dione.

Molecular Properties

Compound Name7-methylidene-2,3a,5,6-tetrahydro-1H-pyrrolo[3,4-c]azepine-3,4-dione
PubChem CID100934986
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name7-methylidene-2,3a,5,6-tetrahydro-1H-pyrrolo[3,4-c]azepine-3,4-dione
SMILESC=C1C=C2CNC(=O)C2C(=O)NC1
InChIInChI=1S/C9H10N2O2/c1-5-2-6-4-11-9(13)7(6)8(12)10-3-5/h2,7H,1,3-4H2,(H,10,12)(H,11,13)
InChIKeyJXUWEVGBMKYTAJ-UHFFFAOYSA-N
XLogP-0.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methylidene-2,3a,5,6-tetrahydro-1H-pyrrolo[3,4-c]azepine-3,4-dione?
The IUPAC name of 7-methylidene-2,3a,5,6-tetrahydro-1H-pyrrolo[3,4-c]azepine-3,4-dione (CID 100934986) is 7-methylidene-2,3a,5,6-tetrahydro-1H-pyrrolo[3,4-c]azepine-3,4-dione.
What is the SMILES notation for 7-methylidene-2,3a,5,6-tetrahydro-1H-pyrrolo[3,4-c]azepine-3,4-dione?
The canonical SMILES for 7-methylidene-2,3a,5,6-tetrahydro-1H-pyrrolo[3,4-c]azepine-3,4-dione is C=C1C=C2CNC(=O)C2C(=O)NC1.
What is the InChIKey of 7-methylidene-2,3a,5,6-tetrahydro-1H-pyrrolo[3,4-c]azepine-3,4-dione?
The InChIKey is JXUWEVGBMKYTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-5-2-6-4-11-9(13)7(6)8(12)10-3-5/h2,7H,1,3-4H2,(H,10,12)(H,11,13).
What are the key properties of 7-methylidene-2,3a,5,6-tetrahydro-1H-pyrrolo[3,4-c]azepine-3,4-dione?
7-methylidene-2,3a,5,6-tetrahydro-1H-pyrrolo[3,4-c]azepine-3,4-dione has a molecular weight of 178.19 g/mol, XLogP of -0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylidene-2,3a,5,6-tetrahydro-1H-pyrrolo[3,4-c]azepine-3,4-dione is sourced from PubChem (CID 100934986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).