2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid

C9H6Cl2O4 — CID 82296770

IUPAC2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)C(=O)O
InChIInChI=1S/C9H6Cl2O4/c1-15-8-5(7(12)9(13)14)2-4(10)3-6(8)11/h2-3H,1H3,(H,13,14)
InChIKeyBBYBFXHFRKPNGD-UHFFFAOYSA-N
MW249.05 g/mol
LogP2.27
Rot. Bonds3

About 2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid

2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid (PubChem CID 82296770) has the molecular formula C9H6Cl2O4 and a molecular weight of 249.05 g/mol. Its IUPAC name is 2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid
PubChem CID82296770
Molecular FormulaC9H6Cl2O4
Molecular Weight249.05 g/mol
Exact Mass247.96
IUPAC Name2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)C(=O)O
InChIInChI=1S/C9H6Cl2O4/c1-15-8-5(7(12)9(13)14)2-4(10)3-6(8)11/h2-3H,1H3,(H,13,14)
InChIKeyBBYBFXHFRKPNGD-UHFFFAOYSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.05
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid
CID 117337071
2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid
CID 117400181
3,5-dichloro-2-methoxy-N-methylbenzamide
CID 116827624
2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]-2-oxoacetic acid
CID 117454085
3-amino-1-(3,5-dichloro-2-methoxyphenyl)propan-1-one
CID 82296158
4-(3,5-dichloro-2-methoxyphenyl)-4-oxobutanal
CID 14431138
azetidin-3-yl-(3,5-dichloro-2-methoxyphenyl)methanone
CID 116916761
(4-chloro-1H-pyrrol-2-yl)-(3,5-dichloro-2-methoxyphenyl)methanone
CID 23659425
3,5-dichloro-2-(2-methoxyethoxy)benzoic acid
CID 43516035
2,4-dichloro-5-[(3,5-dichloro-2-methoxybenzoyl)amino]benzoic acid
CID 28671927
methyl 4-(3,5-dichloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803307
2-(2-chloro-5-methoxyphenyl)-2-oxoacetic acid
CID 117305828

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid (CID 82296770) is 2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid is COc1c(Cl)cc(Cl)cc1C(=O)C(=O)O.
What is the InChIKey of 2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid?
The InChIKey is BBYBFXHFRKPNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O4/c1-15-8-5(7(12)9(13)14)2-4(10)3-6(8)11/h2-3H,1H3,(H,13,14).
What are the key properties of 2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid?
2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid has a molecular weight of 249.05 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid is sourced from PubChem (CID 82296770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).