methyl 2-(2,2-dichloropropanoylamino)benzoate

C11H11Cl2NO3 — CID 10660048

IUPACmethyl 2-(2,2-dichloropropanoylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)(Cl)Cl
InChIInChI=1S/C11H11Cl2NO3/c1-11(12,13)10(16)14-8-6-4-3-5-7(8)9(15)17-2/h3-6H,1-2H3,(H,14,16)
InChIKeyFNOCPRGIBPPNTF-UHFFFAOYSA-N
MW276.12 g/mol
LogP2.61
Rot. Bonds3

About methyl 2-(2,2-dichloropropanoylamino)benzoate

methyl 2-(2,2-dichloropropanoylamino)benzoate (PubChem CID 10660048) has the molecular formula C11H11Cl2NO3 and a molecular weight of 276.12 g/mol. Its IUPAC name is methyl 2-(2,2-dichloropropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dichloropropanoylamino)benzoate
PubChem CID10660048
Molecular FormulaC11H11Cl2NO3
Molecular Weight276.12 g/mol
Exact Mass275.01
IUPAC Namemethyl 2-(2,2-dichloropropanoylamino)benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)(Cl)Cl
InChIInChI=1S/C11H11Cl2NO3/c1-11(12,13)10(16)14-8-6-4-3-5-7(8)9(15)17-2/h3-6H,1-2H3,(H,14,16)
InChIKeyFNOCPRGIBPPNTF-UHFFFAOYSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]benzoate
CID 888208
methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate
CID 108957317
methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969825
methyl 2-[(2-methylpropan-2-yl)oxycarbamoylamino]benzoate
CID 87422659
methyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108967901
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate
CID 76893535
methyl 2-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108967382
methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate
CID 108959939
methyl 2-(2,2-dimethylpropylamino)benzoate
CID 61325547
methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate
CID 23520841

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dichloropropanoylamino)benzoate?
The IUPAC name of methyl 2-(2,2-dichloropropanoylamino)benzoate (CID 10660048) is methyl 2-(2,2-dichloropropanoylamino)benzoate.
What is the SMILES notation for methyl 2-(2,2-dichloropropanoylamino)benzoate?
The canonical SMILES for methyl 2-(2,2-dichloropropanoylamino)benzoate is COC(=O)c1ccccc1NC(=O)C(C)(Cl)Cl.
What is the InChIKey of methyl 2-(2,2-dichloropropanoylamino)benzoate?
The InChIKey is FNOCPRGIBPPNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3/c1-11(12,13)10(16)14-8-6-4-3-5-7(8)9(15)17-2/h3-6H,1-2H3,(H,14,16).
What are the key properties of methyl 2-(2,2-dichloropropanoylamino)benzoate?
methyl 2-(2,2-dichloropropanoylamino)benzoate has a molecular weight of 276.12 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dichloropropanoylamino)benzoate is sourced from PubChem (CID 10660048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).