2-(6-chloro-3-methyl-4-oxo-2H-chromen-3-yl)acetic acid

C12H11ClO4 — CID 13468454

IUPAC2-(6-chloro-3-methyl-4-oxo-2H-chromen-3-yl)acetic acid
SMILESCC1(CC(=O)O)COc2ccc(Cl)cc2C1=O
InChIInChI=1S/C12H11ClO4/c1-12(5-10(14)15)6-17-9-3-2-7(13)4-8(9)11(12)16/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyUDMRBZWTCWPPSX-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.40
Rot. Bonds2

About 2-(6-chloro-3-methyl-4-oxo-2H-chromen-3-yl)acetic acid

2-(6-chloro-3-methyl-4-oxo-2H-chromen-3-yl)acetic acid (PubChem CID 13468454) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is 2-(6-chloro-3-methyl-4-oxo-2H-chromen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6-chloro-3-methyl-4-oxo-2H-chromen-3-yl)acetic acid
PubChem CID13468454
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Name2-(6-chloro-3-methyl-4-oxo-2H-chromen-3-yl)acetic acid
SMILESCC1(CC(=O)O)COc2ccc(Cl)cc2C1=O
InChIInChI=1S/C12H11ClO4/c1-12(5-10(14)15)6-17-9-3-2-7(13)4-8(9)11(12)16/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyUDMRBZWTCWPPSX-UHFFFAOYSA-N
XLogP2.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4H-1-Benzopyran-2-carboxylic acid, 6-chloro-4-oxo-
CID 21107
6-Chloro-3,4-dihydro-2H-1-benzopyran-4-carboxylic acid
CID 13953795
6-Chlorochroman-4-one
CID 95273
6-Chloro-2-(4-chlorophenyl)-2,3-dihydro-4H-1-benzopyran-4-one
CID 97784
3-{3-[2-(Benzyloxy)-5-chloro-phenyl]-2-oxo-2,5-dihydro-furan-4-yl}-benzoic Acid
CID 11223916
6-Chloro-2-(3-hydroxyphenyl)chromen-4-one
CID 44298978
2-(5-Chloro-2-ethoxy-phenyl)-3-hydroxy-chromen-4-one
CID 71733633
6-Chloroflavanone
CID 236618
Ethyl 6-chloro-4-oxo-chromene-2-carboxylate
CID 217219
2-Allyloxy-5-chloro-benzoic acid
CID 1843886
2-(Acetyloxy)-5-chlorobenzoic acid
CID 2820813
5-Chloro-2-propoxybenzoic acid
CID 4350239

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-methyl-4-oxo-2H-chromen-3-yl)acetic acid?
The IUPAC name of 2-(6-chloro-3-methyl-4-oxo-2H-chromen-3-yl)acetic acid (CID 13468454) is 2-(6-chloro-3-methyl-4-oxo-2H-chromen-3-yl)acetic acid.
What is the SMILES notation for 2-(6-chloro-3-methyl-4-oxo-2H-chromen-3-yl)acetic acid?
The canonical SMILES for 2-(6-chloro-3-methyl-4-oxo-2H-chromen-3-yl)acetic acid is CC1(CC(=O)O)COc2ccc(Cl)cc2C1=O.
What is the InChIKey of 2-(6-chloro-3-methyl-4-oxo-2H-chromen-3-yl)acetic acid?
The InChIKey is UDMRBZWTCWPPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4/c1-12(5-10(14)15)6-17-9-3-2-7(13)4-8(9)11(12)16/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of 2-(6-chloro-3-methyl-4-oxo-2H-chromen-3-yl)acetic acid?
2-(6-chloro-3-methyl-4-oxo-2H-chromen-3-yl)acetic acid has a molecular weight of 254.67 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-methyl-4-oxo-2H-chromen-3-yl)acetic acid is sourced from PubChem (CID 13468454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).