1,2,3,4,5,7-hexahydroazuleno[1,2-b]pyrrol-6-one

C12H13NO — CID 171482237

IUPAC1,2,3,4,5,7-hexahydroazuleno[1,2-b]pyrrol-6-one
SMILESO=C1CC=CC2=C(C1)CC1=C2NCC1
InChIInChI=1S/C12H13NO/c14-10-2-1-3-11-9(7-10)6-8-4-5-13-12(8)11/h1,3,13H,2,4-7H2
InChIKeyCZWSWLGFSJBJHX-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.85
Rot. Bonds

About 1,2,3,4,5,7-hexahydroazuleno[1,2-b]pyrrol-6-one

1,2,3,4,5,7-hexahydroazuleno[1,2-b]pyrrol-6-one (PubChem CID 171482237) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1,2,3,4,5,7-hexahydroazuleno[1,2-b]pyrrol-6-one.

Molecular Properties

Compound Name1,2,3,4,5,7-hexahydroazuleno[1,2-b]pyrrol-6-one
PubChem CID171482237
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1,2,3,4,5,7-hexahydroazuleno[1,2-b]pyrrol-6-one
SMILESO=C1CC=CC2=C(C1)CC1=C2NCC1
InChIInChI=1S/C12H13NO/c14-10-2-1-3-11-9(7-10)6-8-4-5-13-12(8)11/h1,3,13H,2,4-7H2
InChIKeyCZWSWLGFSJBJHX-UHFFFAOYSA-N
XLogP1.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,7-hexahydroazuleno[1,2-b]pyrrol-6-one?
The IUPAC name of 1,2,3,4,5,7-hexahydroazuleno[1,2-b]pyrrol-6-one (CID 171482237) is 1,2,3,4,5,7-hexahydroazuleno[1,2-b]pyrrol-6-one.
What is the SMILES notation for 1,2,3,4,5,7-hexahydroazuleno[1,2-b]pyrrol-6-one?
The canonical SMILES for 1,2,3,4,5,7-hexahydroazuleno[1,2-b]pyrrol-6-one is O=C1CC=CC2=C(C1)CC1=C2NCC1.
What is the InChIKey of 1,2,3,4,5,7-hexahydroazuleno[1,2-b]pyrrol-6-one?
The InChIKey is CZWSWLGFSJBJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c14-10-2-1-3-11-9(7-10)6-8-4-5-13-12(8)11/h1,3,13H,2,4-7H2.
What are the key properties of 1,2,3,4,5,7-hexahydroazuleno[1,2-b]pyrrol-6-one?
1,2,3,4,5,7-hexahydroazuleno[1,2-b]pyrrol-6-one has a molecular weight of 187.24 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,7-hexahydroazuleno[1,2-b]pyrrol-6-one is sourced from PubChem (CID 171482237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).