ethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate

C12H11ClN2O3 — CID 117420619

IUPACethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc2c1c(Cl)nn2C
InChIInChI=1S/C12H11ClN2O3/c1-3-18-12(17)10(16)7-5-4-6-8-9(7)11(13)14-15(8)2/h4-6H,3H2,1-2H3
InChIKeyNWNBBYWPTLMILA-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.97
Rot. Bonds3

About ethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate

ethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate (PubChem CID 117420619) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is ethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate
PubChem CID117420619
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Nameethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc2c1c(Cl)nn2C
InChIInChI=1S/C12H11ClN2O3/c1-3-18-12(17)10(16)7-5-4-6-8-9(7)11(13)14-15(8)2/h4-6H,3H2,1-2H3
InChIKeyNWNBBYWPTLMILA-UHFFFAOYSA-N
XLogP1.97
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chloro-1-methylindol-4-yl)-2-oxoacetate
CID 117418386
ethyl 2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetate
CID 121003422
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826
ethyl 2-(3-methyl-1,2-benzoxazol-7-yl)-2-oxoacetate
CID 117337558
ethyl 2-(2,3-dihydro-1-benzothiophen-4-yl)-2-oxoacetate
CID 117345026
2-(3-chloro-1-methylindazol-4-yl)-2-methylpropan-1-ol
CID 117349904
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947
ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
CID 174607647
ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate
CID 82551579
ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
CID 91658528
ethyl 2-(2-methyl-1,3-benzoxazol-7-yl)-2-oxoacetate
CID 117337566
ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate
CID 91658503

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate (CID 117420619) is ethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cccc2c1c(Cl)nn2C.
What is the InChIKey of ethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate?
The InChIKey is NWNBBYWPTLMILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-3-18-12(17)10(16)7-5-4-6-8-9(7)11(13)14-15(8)2/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate?
ethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate has a molecular weight of 266.68 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-1-methylindazol-4-yl)-2-oxoacetate is sourced from PubChem (CID 117420619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).