1-(1-methylpyrrol-2-yl)hept-2-yn-1-one

C12H15NO — CID 101466665

IUPAC1-(1-methylpyrrol-2-yl)hept-2-yn-1-one
SMILESCCCCC#CC(=O)c1cccn1C
InChIInChI=1S/C12H15NO/c1-3-4-5-6-9-12(14)11-8-7-10-13(11)2/h7-8,10H,3-5H2,1-2H3
InChIKeyZSFLVBBKFNKAKR-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.40
Rot. Bonds3

About 1-(1-methylpyrrol-2-yl)hept-2-yn-1-one

1-(1-methylpyrrol-2-yl)hept-2-yn-1-one (PubChem CID 101466665) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-(1-methylpyrrol-2-yl)hept-2-yn-1-one.

Molecular Properties

Compound Name1-(1-methylpyrrol-2-yl)hept-2-yn-1-one
PubChem CID101466665
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-(1-methylpyrrol-2-yl)hept-2-yn-1-one
SMILESCCCCC#CC(=O)c1cccn1C
InChIInChI=1S/C12H15NO/c1-3-4-5-6-9-12(14)11-8-7-10-13(11)2/h7-8,10H,3-5H2,1-2H3
InChIKeyZSFLVBBKFNKAKR-UHFFFAOYSA-N
XLogP2.40
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrol-2-yl)hept-2-yn-1-one?
The IUPAC name of 1-(1-methylpyrrol-2-yl)hept-2-yn-1-one (CID 101466665) is 1-(1-methylpyrrol-2-yl)hept-2-yn-1-one.
What is the SMILES notation for 1-(1-methylpyrrol-2-yl)hept-2-yn-1-one?
The canonical SMILES for 1-(1-methylpyrrol-2-yl)hept-2-yn-1-one is CCCCC#CC(=O)c1cccn1C.
What is the InChIKey of 1-(1-methylpyrrol-2-yl)hept-2-yn-1-one?
The InChIKey is ZSFLVBBKFNKAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-4-5-6-9-12(14)11-8-7-10-13(11)2/h7-8,10H,3-5H2,1-2H3.
What are the key properties of 1-(1-methylpyrrol-2-yl)hept-2-yn-1-one?
1-(1-methylpyrrol-2-yl)hept-2-yn-1-one has a molecular weight of 189.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrol-2-yl)hept-2-yn-1-one is sourced from PubChem (CID 101466665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).