2-chloro-1-(1,4-dimethylindazol-5-yl)ethanone

C11H11ClN2O — CID 39104078

IUPAC2-chloro-1-(1,4-dimethylindazol-5-yl)ethanone
SMILESCc1c(C(=O)CCl)ccc2c1cnn2C
InChIInChI=1S/C11H11ClN2O/c1-7-8(11(15)5-12)3-4-10-9(7)6-13-14(10)2/h3-4,6H,5H2,1-2H3
InChIKeyYABGDTIFGMRNQH-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.30
Rot. Bonds2

About 2-chloro-1-(1,4-dimethylindazol-5-yl)ethanone

2-chloro-1-(1,4-dimethylindazol-5-yl)ethanone (PubChem CID 39104078) has the molecular formula C11H11ClN2O and a molecular weight of 222.67 g/mol. Its IUPAC name is 2-chloro-1-(1,4-dimethylindazol-5-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(1,4-dimethylindazol-5-yl)ethanone
PubChem CID39104078
Molecular FormulaC11H11ClN2O
Molecular Weight222.67 g/mol
Exact Mass222.06
IUPAC Name2-chloro-1-(1,4-dimethylindazol-5-yl)ethanone
SMILESCc1c(C(=O)CCl)ccc2c1cnn2C
InChIInChI=1S/C11H11ClN2O/c1-7-8(11(15)5-12)3-4-10-9(7)6-13-14(10)2/h3-4,6H,5H2,1-2H3
InChIKeyYABGDTIFGMRNQH-UHFFFAOYSA-N
XLogP2.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(1,4-dimethylindazol-5-yl)ethanone?
The IUPAC name of 2-chloro-1-(1,4-dimethylindazol-5-yl)ethanone (CID 39104078) is 2-chloro-1-(1,4-dimethylindazol-5-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(1,4-dimethylindazol-5-yl)ethanone?
The canonical SMILES for 2-chloro-1-(1,4-dimethylindazol-5-yl)ethanone is Cc1c(C(=O)CCl)ccc2c1cnn2C.
What is the InChIKey of 2-chloro-1-(1,4-dimethylindazol-5-yl)ethanone?
The InChIKey is YABGDTIFGMRNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-7-8(11(15)5-12)3-4-10-9(7)6-13-14(10)2/h3-4,6H,5H2,1-2H3.
What are the key properties of 2-chloro-1-(1,4-dimethylindazol-5-yl)ethanone?
2-chloro-1-(1,4-dimethylindazol-5-yl)ethanone has a molecular weight of 222.67 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1,4-dimethylindazol-5-yl)ethanone is sourced from PubChem (CID 39104078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).