1-(1-methylindazol-3-yl)prop-2-en-1-one

C11H10N2O — CID 103124836

IUPAC1-(1-methylindazol-3-yl)prop-2-en-1-one
SMILESC=CC(=O)c1nn(C)c2ccccc12
InChIInChI=1S/C11H10N2O/c1-3-10(14)11-8-6-4-5-7-9(8)13(2)12-11/h3-7H,1H2,2H3
InChIKeyJIYPMXQGBOULHD-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.94
Rot. Bonds2

About 1-(1-methylindazol-3-yl)prop-2-en-1-one

1-(1-methylindazol-3-yl)prop-2-en-1-one (PubChem CID 103124836) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-(1-methylindazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-methylindazol-3-yl)prop-2-en-1-one
PubChem CID103124836
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name1-(1-methylindazol-3-yl)prop-2-en-1-one
SMILESC=CC(=O)c1nn(C)c2ccccc12
InChIInChI=1S/C11H10N2O/c1-3-10(14)11-8-6-4-5-7-9(8)13(2)12-11/h3-7H,1H2,2H3
InChIKeyJIYPMXQGBOULHD-UHFFFAOYSA-N
XLogP1.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylindazol-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(1-methylindazol-3-yl)prop-2-en-1-one (CID 103124836) is 1-(1-methylindazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-methylindazol-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1-methylindazol-3-yl)prop-2-en-1-one is C=CC(=O)c1nn(C)c2ccccc12.
What is the InChIKey of 1-(1-methylindazol-3-yl)prop-2-en-1-one?
The InChIKey is JIYPMXQGBOULHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-3-10(14)11-8-6-4-5-7-9(8)13(2)12-11/h3-7H,1H2,2H3.
What are the key properties of 1-(1-methylindazol-3-yl)prop-2-en-1-one?
1-(1-methylindazol-3-yl)prop-2-en-1-one has a molecular weight of 186.21 g/mol, XLogP of 1.94, 2 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)prop-2-en-1-one is sourced from PubChem (CID 103124836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).