3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid

C12H13Cl2NO4 — CID 79621900

IUPAC3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid
SMILESCC(C)(COC(=O)c1cc(N)c(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H13Cl2NO4/c1-12(2,11(17)18)5-19-10(16)6-3-7(13)9(14)8(15)4-6/h3-4H,5,15H2,1-2H3,(H,17,18)
InChIKeyKDGXCBALMXKJSB-UHFFFAOYSA-N
MW306.15 g/mol
LogP2.84
Rot. Bonds4

About 3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid

3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid (PubChem CID 79621900) has the molecular formula C12H13Cl2NO4 and a molecular weight of 306.15 g/mol. Its IUPAC name is 3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid
PubChem CID79621900
Molecular FormulaC12H13Cl2NO4
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid
SMILESCC(C)(COC(=O)c1cc(N)c(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H13Cl2NO4/c1-12(2,11(17)18)5-19-10(16)6-3-7(13)9(14)8(15)4-6/h3-4H,5,15H2,1-2H3,(H,17,18)
InChIKeyKDGXCBALMXKJSB-UHFFFAOYSA-N
XLogP2.84
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-amino-4,5-dichlorobenzoate
CID 56828506
(2-methoxy-2-oxoethyl) 3-amino-4,5-dichlorobenzoate
CID 61320846
3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79619680
2-fluoroethyl 3-amino-4,5-dichlorobenzoate
CID 80695464
3-(4-amino-3-methylbenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79620794
3-amino-4,5-dichlorobenzoic acid;hydrochloride
CID 91812481
octyl 3-amino-4,5-dichlorobenzoate
CID 63446891
3-(3-amino-5-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
CID 81092161
3-phenylpropyl 3-amino-4,5-dichlorobenzoate
CID 63450185
2,2-dimethylpropyl 3,5-dichloro-4-fluorobenzoate
CID 14692895
3-(4-amino-5-methylthiophene-2-carbonyl)oxy-2,2-dimethylpropanoic acid
CID 79620176
ethyl 3,4,5-trichlorobenzoate
CID 14692896

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid (CID 79621900) is 3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid is CC(C)(COC(=O)c1cc(N)c(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid?
The InChIKey is KDGXCBALMXKJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4/c1-12(2,11(17)18)5-19-10(16)6-3-7(13)9(14)8(15)4-6/h3-4H,5,15H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid?
3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid has a molecular weight of 306.15 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79621900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).