methyl 2-[(6-chloro-2-oxochromene-3-carbonyl)amino]acetate

C13H10ClNO5 — CID 1245881

IUPACmethyl 2-[(6-chloro-2-oxochromene-3-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C13H10ClNO5/c1-19-11(16)6-15-12(17)9-5-7-4-8(14)2-3-10(7)20-13(9)18/h2-5H,6H2,1H3,(H,15,17)
InChIKeyNGLTUVOYYBFBIK-UHFFFAOYSA-N
MW295.68 g/mol
LogP1.35
Rot. Bonds3

About methyl 2-[(6-chloro-2-oxochromene-3-carbonyl)amino]acetate

methyl 2-[(6-chloro-2-oxochromene-3-carbonyl)amino]acetate (PubChem CID 1245881) has the molecular formula C13H10ClNO5 and a molecular weight of 295.68 g/mol. Its IUPAC name is methyl 2-[(6-chloro-2-oxochromene-3-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-2-oxochromene-3-carbonyl)amino]acetate
PubChem CID1245881
Molecular FormulaC13H10ClNO5
Molecular Weight295.68 g/mol
Exact Mass295.02
IUPAC Namemethyl 2-[(6-chloro-2-oxochromene-3-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C13H10ClNO5/c1-19-11(16)6-15-12(17)9-5-7-4-8(14)2-3-10(7)20-13(9)18/h2-5H,6H2,1H3,(H,15,17)
InChIKeyNGLTUVOYYBFBIK-UHFFFAOYSA-N
XLogP1.35
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloro-2-oxochromene-3-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(6-chloro-2-oxochromene-3-carbonyl)amino]acetate (CID 1245881) is methyl 2-[(6-chloro-2-oxochromene-3-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(6-chloro-2-oxochromene-3-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(6-chloro-2-oxochromene-3-carbonyl)amino]acetate is COC(=O)CNC(=O)c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of methyl 2-[(6-chloro-2-oxochromene-3-carbonyl)amino]acetate?
The InChIKey is NGLTUVOYYBFBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO5/c1-19-11(16)6-15-12(17)9-5-7-4-8(14)2-3-10(7)20-13(9)18/h2-5H,6H2,1H3,(H,15,17).
What are the key properties of methyl 2-[(6-chloro-2-oxochromene-3-carbonyl)amino]acetate?
methyl 2-[(6-chloro-2-oxochromene-3-carbonyl)amino]acetate has a molecular weight of 295.68 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-2-oxochromene-3-carbonyl)amino]acetate is sourced from PubChem (CID 1245881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).