ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate

C12H10ClNO4 — CID 19736600

IUPACethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C(=O)Nc2cc(Cl)ccc2C1=O
InChIInChI=1S/C12H10ClNO4/c1-2-18-12(17)9-10(15)7-4-3-6(13)5-8(7)14-11(9)16/h3-5,9H,2H2,1H3,(H,14,16)
InChIKeyGBMOJDJVGGJORT-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.65
Rot. Bonds2

About ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate

ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate (PubChem CID 19736600) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate
PubChem CID19736600
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Nameethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C(=O)Nc2cc(Cl)ccc2C1=O
InChIInChI=1S/C12H10ClNO4/c1-2-18-12(17)9-10(15)7-4-3-6(13)5-8(7)14-11(9)16/h3-5,9H,2H2,1H3,(H,14,16)
InChIKeyGBMOJDJVGGJORT-UHFFFAOYSA-N
XLogP1.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate (CID 19736600) is ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate is CCOC(=O)C1C(=O)Nc2cc(Cl)ccc2C1=O.
What is the InChIKey of ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate?
The InChIKey is GBMOJDJVGGJORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-2-18-12(17)9-10(15)7-4-3-6(13)5-8(7)14-11(9)16/h3-5,9H,2H2,1H3,(H,14,16).
What are the key properties of ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate?
ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate has a molecular weight of 267.67 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 19736600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).