2-methyl-1-(6-oxoheptyl)-2H-pyrrol-5-one

C12H19NO2 — CID 159771643

IUPAC2-methyl-1-(6-oxoheptyl)-2H-pyrrol-5-one
SMILESCC(=O)CCCCCN1C(=O)C=CC1C
InChIInChI=1S/C12H19NO2/c1-10-7-8-12(15)13(10)9-5-3-4-6-11(2)14/h7-8,10H,3-6,9H2,1-2H3
InChIKeyNGEMHLCOJFXSMS-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.92
Rot. Bonds6

About 2-methyl-1-(6-oxoheptyl)-2H-pyrrol-5-one

2-methyl-1-(6-oxoheptyl)-2H-pyrrol-5-one (PubChem CID 159771643) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-methyl-1-(6-oxoheptyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-methyl-1-(6-oxoheptyl)-2H-pyrrol-5-one
PubChem CID159771643
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-methyl-1-(6-oxoheptyl)-2H-pyrrol-5-one
SMILESCC(=O)CCCCCN1C(=O)C=CC1C
InChIInChI=1S/C12H19NO2/c1-10-7-8-12(15)13(10)9-5-3-4-6-11(2)14/h7-8,10H,3-6,9H2,1-2H3
InChIKeyNGEMHLCOJFXSMS-UHFFFAOYSA-N
XLogP1.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(6-oxoheptyl)-2H-pyrrol-5-one?
The IUPAC name of 2-methyl-1-(6-oxoheptyl)-2H-pyrrol-5-one (CID 159771643) is 2-methyl-1-(6-oxoheptyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-methyl-1-(6-oxoheptyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-methyl-1-(6-oxoheptyl)-2H-pyrrol-5-one is CC(=O)CCCCCN1C(=O)C=CC1C.
What is the InChIKey of 2-methyl-1-(6-oxoheptyl)-2H-pyrrol-5-one?
The InChIKey is NGEMHLCOJFXSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-10-7-8-12(15)13(10)9-5-3-4-6-11(2)14/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 2-methyl-1-(6-oxoheptyl)-2H-pyrrol-5-one?
2-methyl-1-(6-oxoheptyl)-2H-pyrrol-5-one has a molecular weight of 209.29 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6-oxoheptyl)-2H-pyrrol-5-one is sourced from PubChem (CID 159771643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).