methyl 6,8-dichloro-2-oxochromene-3-carboxylate

C11H6Cl2O4 — CID 75527754

IUPACmethyl 6,8-dichloro-2-oxochromene-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C11H6Cl2O4/c1-16-10(14)7-3-5-2-6(12)4-8(13)9(5)17-11(7)15/h2-4H,1H3
InChIKeyBVNPKJUVBXTFSI-UHFFFAOYSA-N
MW273.07 g/mol
LogP2.89
Rot. Bonds1

About methyl 6,8-dichloro-2-oxochromene-3-carboxylate

methyl 6,8-dichloro-2-oxochromene-3-carboxylate (PubChem CID 75527754) has the molecular formula C11H6Cl2O4 and a molecular weight of 273.07 g/mol. Its IUPAC name is methyl 6,8-dichloro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,8-dichloro-2-oxochromene-3-carboxylate
PubChem CID75527754
Molecular FormulaC11H6Cl2O4
Molecular Weight273.07 g/mol
Exact Mass271.96
IUPAC Namemethyl 6,8-dichloro-2-oxochromene-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C11H6Cl2O4/c1-16-10(14)7-3-5-2-6(12)4-8(13)9(5)17-11(7)15/h2-4H,1H3
InChIKeyBVNPKJUVBXTFSI-UHFFFAOYSA-N
XLogP2.89
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,8-dichloro-3-(6,8-dichloro-2-oxochromene-3-carbonyl)chromen-2-one
CID 12002419
6,8-dichloro-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
CID 18524696
6,8-dichloro-N-(2,4-dimethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1264879
6,8-dichloro-N-(2,5-dichlorophenyl)-2-oxochromene-3-carboxamide
CID 2283975
methyl 8-hydroxy-2-oxochromene-3-carboxylate
CID 121222040
methyl 5-chloro-2-methyl-1-benzofuran-7-carboxylate
CID 15832151
(2-naphthalen-1-yl-2-oxoethyl) 6,8-dichloro-2-oxochromene-3-carboxylate
CID 4913017
6,8-dichloro-N-[(1S,2R)-2-methylcyclohexyl]-2-oxochromene-3-carboxamide
CID 7366905
methyl 5-chloro-2-(2,4-dichlorophenyl)-1-benzofuran-7-carboxylate
CID 59225569
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 6,8-dichloro-2-oxochromene-3-carboxylate
CID 6493434
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
6,8-dichloro-2-oxo-N-(4-sulfamoylphenyl)chromene-3-carboxamide
CID 1318003

Frequently Asked Questions

What is the IUPAC name of methyl 6,8-dichloro-2-oxochromene-3-carboxylate?
The IUPAC name of methyl 6,8-dichloro-2-oxochromene-3-carboxylate (CID 75527754) is methyl 6,8-dichloro-2-oxochromene-3-carboxylate.
What is the SMILES notation for methyl 6,8-dichloro-2-oxochromene-3-carboxylate?
The canonical SMILES for methyl 6,8-dichloro-2-oxochromene-3-carboxylate is COC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O.
What is the InChIKey of methyl 6,8-dichloro-2-oxochromene-3-carboxylate?
The InChIKey is BVNPKJUVBXTFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2O4/c1-16-10(14)7-3-5-2-6(12)4-8(13)9(5)17-11(7)15/h2-4H,1H3.
What are the key properties of methyl 6,8-dichloro-2-oxochromene-3-carboxylate?
methyl 6,8-dichloro-2-oxochromene-3-carboxylate has a molecular weight of 273.07 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,8-dichloro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 75527754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).