1-(1-methylindazol-3-yl)hex-4-yn-1-one

C14H14N2O — CID 103125315

IUPAC1-(1-methylindazol-3-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1nn(C)c2ccccc12
InChIInChI=1S/C14H14N2O/c1-3-4-5-10-13(17)14-11-8-6-7-9-12(11)16(2)15-14/h6-9H,5,10H2,1-2H3
InChIKeyNMAXGGHGGHDJSI-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.56
Rot. Bonds3

About 1-(1-methylindazol-3-yl)hex-4-yn-1-one

1-(1-methylindazol-3-yl)hex-4-yn-1-one (PubChem CID 103125315) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-(1-methylindazol-3-yl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(1-methylindazol-3-yl)hex-4-yn-1-one
PubChem CID103125315
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name1-(1-methylindazol-3-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1nn(C)c2ccccc12
InChIInChI=1S/C14H14N2O/c1-3-4-5-10-13(17)14-11-8-6-7-9-12(11)16(2)15-14/h6-9H,5,10H2,1-2H3
InChIKeyNMAXGGHGGHDJSI-UHFFFAOYSA-N
XLogP2.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylindazol-3-yl)hex-4-yn-1-one?
The IUPAC name of 1-(1-methylindazol-3-yl)hex-4-yn-1-one (CID 103125315) is 1-(1-methylindazol-3-yl)hex-4-yn-1-one.
What is the SMILES notation for 1-(1-methylindazol-3-yl)hex-4-yn-1-one?
The canonical SMILES for 1-(1-methylindazol-3-yl)hex-4-yn-1-one is CC#CCCC(=O)c1nn(C)c2ccccc12.
What is the InChIKey of 1-(1-methylindazol-3-yl)hex-4-yn-1-one?
The InChIKey is NMAXGGHGGHDJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-3-4-5-10-13(17)14-11-8-6-7-9-12(11)16(2)15-14/h6-9H,5,10H2,1-2H3.
What are the key properties of 1-(1-methylindazol-3-yl)hex-4-yn-1-one?
1-(1-methylindazol-3-yl)hex-4-yn-1-one has a molecular weight of 226.28 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylindazol-3-yl)hex-4-yn-1-one is sourced from PubChem (CID 103125315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).