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

C11H8ClNO4 — CID 19736647

IUPACmethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1C(=O)Nc2cc(Cl)ccc2C1=O
InChIInChI=1S/C11H8ClNO4/c1-17-11(16)8-9(14)6-3-2-5(12)4-7(6)13-10(8)15/h2-4,8H,1H3,(H,13,15)
InChIKeyACEKMKSZLCBKST-UHFFFAOYSA-N
MW253.64 g/mol
LogP1.26
Rot. Bonds1

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

methyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate (PubChem CID 19736647) has the molecular formula C11H8ClNO4 and a molecular weight of 253.64 g/mol. Its IUPAC name is methyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate
PubChem CID19736647
Molecular FormulaC11H8ClNO4
Molecular Weight253.64 g/mol
Exact Mass253.01
IUPAC Namemethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1C(=O)Nc2cc(Cl)ccc2C1=O
InChIInChI=1S/C11H8ClNO4/c1-17-11(16)8-9(14)6-3-2-5(12)4-7(6)13-10(8)15/h2-4,8H,1H3,(H,13,15)
InChIKeyACEKMKSZLCBKST-UHFFFAOYSA-N
XLogP1.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.64
LogP ≤ 51.26
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 methyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate (CID 19736647) is methyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate is COC(=O)C1C(=O)Nc2cc(Cl)ccc2C1=O.
What is the InChIKey of methyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate?
The InChIKey is ACEKMKSZLCBKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO4/c1-17-11(16)8-9(14)6-3-2-5(12)4-7(6)13-10(8)15/h2-4,8H,1H3,(H,13,15).
What are the key properties of methyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate?
methyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate has a molecular weight of 253.64 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 19736647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).