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

C8H10N2O2 — CID 70108846

IUPAC1,2,3,3a,4,5-hexahydropyrrolo[3,2-c]azepine-6,7-dione
SMILESO=C1C=C2NCCC2CNC1=O
InChIInChI=1S/C8H10N2O2/c11-7-3-6-5(1-2-9-6)4-10-8(7)12/h3,5,9H,1-2,4H2,(H,10,12)
InChIKeyFVYWLESKGQUGDG-UHFFFAOYSA-N
MW166.18 g/mol
LogP-0.82
Rot. Bonds

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

1,2,3,3a,4,5-hexahydropyrrolo[3,2-c]azepine-6,7-dione (PubChem CID 70108846) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 1,2,3,3a,4,5-hexahydropyrrolo[3,2-c]azepine-6,7-dione.

Molecular Properties

Compound Name1,2,3,3a,4,5-hexahydropyrrolo[3,2-c]azepine-6,7-dione
PubChem CID70108846
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name1,2,3,3a,4,5-hexahydropyrrolo[3,2-c]azepine-6,7-dione
SMILESO=C1C=C2NCCC2CNC1=O
InChIInChI=1S/C8H10N2O2/c11-7-3-6-5(1-2-9-6)4-10-8(7)12/h3,5,9H,1-2,4H2,(H,10,12)
InChIKeyFVYWLESKGQUGDG-UHFFFAOYSA-N
XLogP-0.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6,7,7a-tetrahydro-4H-furo[3,2-b]pyridin-2-one
CID 55286079
3-(2-iodoanilino)pyrrolidin-2-one
CID 130703333
2,3,3a,4-tetrahydro-1H-pyrrolo[3,2-g]quinoline
CID 141172733
3,4,4a,5-tetrahydro-2H-isoquinolin-1-one;hydrate
CID 156773047
2,3,4,4a,5,5a,6,7-octahydro-1H-pyrrolo[3,4-g]quinoline
CID 67937887
(2-oxopyrrolidin-3-yl)azanium
CID 21337749
5-methyl-1,2,3,8,9,9a-hexahydro-3-benzazepin-4-one
CID 54284576
[(4R)-2-oxopiperidin-4-yl]azanium
CID 27282256
3,4-diiodopiperidin-2-one
CID 67270364
4-(4-cyclopropylphenyl)pyrrolidin-2-one
CID 79978170
3-(pentylamino)pyrrolidin-2-one
CID 68641517
5-piperidin-4-yl-6H-pyrazolo[1,5-c]pyrimidin-7-one
CID 136921456

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5-hexahydropyrrolo[3,2-c]azepine-6,7-dione?
The IUPAC name of 1,2,3,3a,4,5-hexahydropyrrolo[3,2-c]azepine-6,7-dione (CID 70108846) is 1,2,3,3a,4,5-hexahydropyrrolo[3,2-c]azepine-6,7-dione.
What is the SMILES notation for 1,2,3,3a,4,5-hexahydropyrrolo[3,2-c]azepine-6,7-dione?
The canonical SMILES for 1,2,3,3a,4,5-hexahydropyrrolo[3,2-c]azepine-6,7-dione is O=C1C=C2NCCC2CNC1=O.
What is the InChIKey of 1,2,3,3a,4,5-hexahydropyrrolo[3,2-c]azepine-6,7-dione?
The InChIKey is FVYWLESKGQUGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c11-7-3-6-5(1-2-9-6)4-10-8(7)12/h3,5,9H,1-2,4H2,(H,10,12).
What are the key properties of 1,2,3,3a,4,5-hexahydropyrrolo[3,2-c]azepine-6,7-dione?
1,2,3,3a,4,5-hexahydropyrrolo[3,2-c]azepine-6,7-dione has a molecular weight of 166.18 g/mol, XLogP of -0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5-hexahydropyrrolo[3,2-c]azepine-6,7-dione is sourced from PubChem (CID 70108846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).