(9aS)-2,5,8,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-3,9-dione

C9H11NO2 — CID 131203985

IUPAC(9aS)-2,5,8,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-3,9-dione
SMILESO=C1CC=CCN2C(=O)CC[C@@H]12
InChIInChI=1S/C9H11NO2/c11-8-3-1-2-6-10-7(8)4-5-9(10)12/h1-2,7H,3-6H2/t7-/m0/s1
InChIKeyPOTNXWGJJLKIOC-ZETCQYMHSA-N
MW165.19 g/mol
LogP0.51
Rot. Bonds

About (9aS)-2,5,8,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-3,9-dione

(9aS)-2,5,8,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-3,9-dione (PubChem CID 131203985) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is (9aS)-2,5,8,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-3,9-dione.

Molecular Properties

Compound Name(9aS)-2,5,8,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-3,9-dione
PubChem CID131203985
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name(9aS)-2,5,8,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-3,9-dione
SMILESO=C1CC=CCN2C(=O)CC[C@@H]12
InChIInChI=1S/C9H11NO2/c11-8-3-1-2-6-10-7(8)4-5-9(10)12/h1-2,7H,3-6H2/t7-/m0/s1
InChIKeyPOTNXWGJJLKIOC-ZETCQYMHSA-N
XLogP0.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9aS)-2,5,8,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-3,9-dione with MolForge

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Related Compounds

5-(2-Methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one
CID 131873140
1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione
CID 20647194
1,2,5,8,9,9a-Hexahydropyrrolo[1,2-a]azepin-3-one
CID 69710402
1,5-Di(but-3-enoyl)pyrrolidin-2-one
CID 70359984
5-Acetyl-1-hex-4-enoylpyrrolidin-2-one
CID 91124602
(9aR)-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one
CID 45088291
1,8A-dihydroindolizine-3,8(2H,5H)-dione
CID 45115882
5-Acetyl-1-hex-4-enoylpyrrolidin-2-one
CID 91124603
5-[(E)-2-methylbut-2-enoyl]-1-prop-2-enylpyrrolidin-2-one
CID 121016371
2,5,8,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-3,9-dione
CID 130036349

Frequently Asked Questions

What is the IUPAC name of (9aS)-2,5,8,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-3,9-dione?
The IUPAC name of (9aS)-2,5,8,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-3,9-dione (CID 131203985) is (9aS)-2,5,8,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-3,9-dione.
What is the SMILES notation for (9aS)-2,5,8,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-3,9-dione?
The canonical SMILES for (9aS)-2,5,8,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-3,9-dione is O=C1CC=CCN2C(=O)CC[C@@H]12.
What is the InChIKey of (9aS)-2,5,8,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-3,9-dione?
The InChIKey is POTNXWGJJLKIOC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11NO2/c11-8-3-1-2-6-10-7(8)4-5-9(10)12/h1-2,7H,3-6H2/t7-/m0/s1.
What are the key properties of (9aS)-2,5,8,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-3,9-dione?
(9aS)-2,5,8,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-3,9-dione has a molecular weight of 165.19 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2,5,8,9a-tetrahydro-1H-pyrrolo[1,2-a]azepine-3,9-dione is sourced from PubChem (CID 131203985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).