3-acetyl-6-propan-2-yl-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrol-4-one

C14H19NO2 — CID 59059675

IUPAC3-acetyl-6-propan-2-yl-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrol-4-one
SMILESCC(=O)c1c[nH]c2c1C(=O)CC(C(C)C)CC2
InChIInChI=1S/C14H19NO2/c1-8(2)10-4-5-12-14(13(17)6-10)11(7-15-12)9(3)16/h7-8,10,15H,4-6H2,1-3H3
InChIKeyFTCGZDXRILIUHV-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.01
Rot. Bonds2

About 3-acetyl-6-propan-2-yl-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrol-4-one

3-acetyl-6-propan-2-yl-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrol-4-one (PubChem CID 59059675) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-acetyl-6-propan-2-yl-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrol-4-one.

Molecular Properties

Compound Name3-acetyl-6-propan-2-yl-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrol-4-one
PubChem CID59059675
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-acetyl-6-propan-2-yl-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrol-4-one
SMILESCC(=O)c1c[nH]c2c1C(=O)CC(C(C)C)CC2
InChIInChI=1S/C14H19NO2/c1-8(2)10-4-5-12-14(13(17)6-10)11(7-15-12)9(3)16/h7-8,10,15H,4-6H2,1-3H3
InChIKeyFTCGZDXRILIUHV-UHFFFAOYSA-N
XLogP3.01
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-propan-2-yl-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrol-4-one?
The IUPAC name of 3-acetyl-6-propan-2-yl-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrol-4-one (CID 59059675) is 3-acetyl-6-propan-2-yl-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrol-4-one.
What is the SMILES notation for 3-acetyl-6-propan-2-yl-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrol-4-one?
The canonical SMILES for 3-acetyl-6-propan-2-yl-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrol-4-one is CC(=O)c1c[nH]c2c1C(=O)CC(C(C)C)CC2.
What is the InChIKey of 3-acetyl-6-propan-2-yl-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrol-4-one?
The InChIKey is FTCGZDXRILIUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-8(2)10-4-5-12-14(13(17)6-10)11(7-15-12)9(3)16/h7-8,10,15H,4-6H2,1-3H3.
What are the key properties of 3-acetyl-6-propan-2-yl-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrol-4-one?
3-acetyl-6-propan-2-yl-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrol-4-one has a molecular weight of 233.31 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-propan-2-yl-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrol-4-one is sourced from PubChem (CID 59059675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).