1-[3-(bromomethyl)-7-chloroindazol-1-yl]ethanone

C10H8BrClN2O — CID 22876662

IUPAC1-[3-(bromomethyl)-7-chloroindazol-1-yl]ethanone
SMILESCC(=O)n1nc(CBr)c2cccc(Cl)c21
InChIInChI=1S/C10H8BrClN2O/c1-6(15)14-10-7(9(5-11)13-14)3-2-4-8(10)12/h2-4H,5H2,1H3
InChIKeyBEBTYRAKCAPDFP-UHFFFAOYSA-N
MW287.54 g/mol
LogP3.24
Rot. Bonds1

About 1-[3-(bromomethyl)-7-chloroindazol-1-yl]ethanone

1-[3-(bromomethyl)-7-chloroindazol-1-yl]ethanone (PubChem CID 22876662) has the molecular formula C10H8BrClN2O and a molecular weight of 287.54 g/mol. Its IUPAC name is 1-[3-(bromomethyl)-7-chloroindazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(bromomethyl)-7-chloroindazol-1-yl]ethanone
PubChem CID22876662
Molecular FormulaC10H8BrClN2O
Molecular Weight287.54 g/mol
Exact Mass285.95
IUPAC Name1-[3-(bromomethyl)-7-chloroindazol-1-yl]ethanone
SMILESCC(=O)n1nc(CBr)c2cccc(Cl)c21
InChIInChI=1S/C10H8BrClN2O/c1-6(15)14-10-7(9(5-11)13-14)3-2-4-8(10)12/h2-4H,5H2,1H3
InChIKeyBEBTYRAKCAPDFP-UHFFFAOYSA-N
XLogP3.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.54
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-bromoethoxy)-3-chlorophenyl]ethanone
CID 82093759
1-(4-chloro-3-iodoindazol-1-yl)ethanone
CID 69094041
1-(2,7-dichloro-1-methylindol-3-yl)ethanone
CID 82269332
5-chloro-N,N-diethylnaphthalene-1-carboxamide
CID 50850160
1-(1-butyl-7-chloroindol-3-yl)ethanone
CID 117098510
1-bromo-1-[2-(bromomethyl)-3-chlorophenyl]propan-2-one
CID 131118990
7-chloro-1-methyl-3-prop-1-en-2-ylindole
CID 163887392
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid
CID 115955859
2-bromo-1-(2-chlorophenyl)ethanone;1-(2-chlorophenyl)ethanone
CID 161063575
methyl 2-(7-chloro-1-methylindol-3-yl)acetate
CID 84741199
2-(7-chloro-1,2-dimethylindol-3-yl)acetic acid
CID 82497008
1-[3-chloro-2-(cyclopropylmethoxy)phenyl]ethanone
CID 84689440

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)-7-chloroindazol-1-yl]ethanone?
The IUPAC name of 1-[3-(bromomethyl)-7-chloroindazol-1-yl]ethanone (CID 22876662) is 1-[3-(bromomethyl)-7-chloroindazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-(bromomethyl)-7-chloroindazol-1-yl]ethanone?
The canonical SMILES for 1-[3-(bromomethyl)-7-chloroindazol-1-yl]ethanone is CC(=O)n1nc(CBr)c2cccc(Cl)c21.
What is the InChIKey of 1-[3-(bromomethyl)-7-chloroindazol-1-yl]ethanone?
The InChIKey is BEBTYRAKCAPDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClN2O/c1-6(15)14-10-7(9(5-11)13-14)3-2-4-8(10)12/h2-4H,5H2,1H3.
What are the key properties of 1-[3-(bromomethyl)-7-chloroindazol-1-yl]ethanone?
1-[3-(bromomethyl)-7-chloroindazol-1-yl]ethanone has a molecular weight of 287.54 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)-7-chloroindazol-1-yl]ethanone is sourced from PubChem (CID 22876662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).