ethyl 2-(8-chloro-4-oxo-1H-cinnolin-2-ium-2-yl)acetate

C12H12ClN2O3+ — CID 10061482

IUPACethyl 2-(8-chloro-4-oxo-1H-cinnolin-2-ium-2-yl)acetate
SMILESCCOC(=O)C[n+]1cc(=O)c2cccc(Cl)c2[nH]1
InChIInChI=1S/C12H11ClN2O3/c1-2-18-11(17)7-15-6-10(16)8-4-3-5-9(13)12(8)14-15/h3-6H,2,7H2,1H3/p+1
InChIKeyZQZVTMFPZGEZRJ-UHFFFAOYSA-O
MW267.69 g/mol
LogP1.03
Rot. Bonds3

About ethyl 2-(8-chloro-4-oxo-1H-cinnolin-2-ium-2-yl)acetate

ethyl 2-(8-chloro-4-oxo-1H-cinnolin-2-ium-2-yl)acetate (PubChem CID 10061482) has the molecular formula C12H12ClN2O3+ and a molecular weight of 267.69 g/mol. Its IUPAC name is ethyl 2-(8-chloro-4-oxo-1H-cinnolin-2-ium-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(8-chloro-4-oxo-1H-cinnolin-2-ium-2-yl)acetate
PubChem CID10061482
Molecular FormulaC12H12ClN2O3+
Molecular Weight267.69 g/mol
Exact Mass267.05
IUPAC Nameethyl 2-(8-chloro-4-oxo-1H-cinnolin-2-ium-2-yl)acetate
SMILESCCOC(=O)C[n+]1cc(=O)c2cccc(Cl)c2[nH]1
InChIInChI=1S/C12H11ClN2O3/c1-2-18-11(17)7-15-6-10(16)8-4-3-5-9(13)12(8)14-15/h3-6H,2,7H2,1H3/p+1
InChIKeyZQZVTMFPZGEZRJ-UHFFFAOYSA-O
XLogP1.03
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-cinnolin-2-ium-4-one
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(2-ethoxy-2-oxoethyl) 2-amino-6-chlorobenzoate
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ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate
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ethyl 2-(2,3-dichloro-N-methylsulfonylanilino)acetate
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ethyl 2-[(2-amino-6-chlorophenyl)sulfamoyl]acetate
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ethyl 8-chloro-4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate
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CID 905569

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-chloro-4-oxo-1H-cinnolin-2-ium-2-yl)acetate?
The IUPAC name of ethyl 2-(8-chloro-4-oxo-1H-cinnolin-2-ium-2-yl)acetate (CID 10061482) is ethyl 2-(8-chloro-4-oxo-1H-cinnolin-2-ium-2-yl)acetate.
What is the SMILES notation for ethyl 2-(8-chloro-4-oxo-1H-cinnolin-2-ium-2-yl)acetate?
The canonical SMILES for ethyl 2-(8-chloro-4-oxo-1H-cinnolin-2-ium-2-yl)acetate is CCOC(=O)C[n+]1cc(=O)c2cccc(Cl)c2[nH]1.
What is the InChIKey of ethyl 2-(8-chloro-4-oxo-1H-cinnolin-2-ium-2-yl)acetate?
The InChIKey is ZQZVTMFPZGEZRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11ClN2O3/c1-2-18-11(17)7-15-6-10(16)8-4-3-5-9(13)12(8)14-15/h3-6H,2,7H2,1H3/p+1.
What are the key properties of ethyl 2-(8-chloro-4-oxo-1H-cinnolin-2-ium-2-yl)acetate?
ethyl 2-(8-chloro-4-oxo-1H-cinnolin-2-ium-2-yl)acetate has a molecular weight of 267.69 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-chloro-4-oxo-1H-cinnolin-2-ium-2-yl)acetate is sourced from PubChem (CID 10061482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).