methyl 4-chloro-2-(2-chloropropanoylamino)benzoate

C11H11Cl2NO3 — CID 43346414

IUPACmethyl 4-chloro-2-(2-chloropropanoylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)C(C)Cl
InChIInChI=1S/C11H11Cl2NO3/c1-6(12)10(15)14-9-5-7(13)3-4-8(9)11(16)17-2/h3-6H,1-2H3,(H,14,15)
InChIKeyXVMMTPZVKXSQJG-UHFFFAOYSA-N
MW276.12 g/mol
LogP2.69
Rot. Bonds3

About methyl 4-chloro-2-(2-chloropropanoylamino)benzoate

methyl 4-chloro-2-(2-chloropropanoylamino)benzoate (PubChem CID 43346414) has the molecular formula C11H11Cl2NO3 and a molecular weight of 276.12 g/mol. Its IUPAC name is methyl 4-chloro-2-(2-chloropropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(2-chloropropanoylamino)benzoate
PubChem CID43346414
Molecular FormulaC11H11Cl2NO3
Molecular Weight276.12 g/mol
Exact Mass275.01
IUPAC Namemethyl 4-chloro-2-(2-chloropropanoylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)C(C)Cl
InChIInChI=1S/C11H11Cl2NO3/c1-6(12)10(15)14-9-5-7(13)3-4-8(9)11(16)17-2/h3-6H,1-2H3,(H,14,15)
InChIKeyXVMMTPZVKXSQJG-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
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 4-chloro-2-(2-sulfanylpropanoylamino)benzoate
CID 163684546
methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate
CID 55096991
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate
CID 43701983
3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 64894323
2-chloro-N-(4-chloro-2-iodophenyl)propanamide
CID 103881715
N-(2-bromo-5-chlorophenyl)-2-chloropropanamide
CID 81264583
methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate
CID 43347118
methyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate
CID 81084917
2-chloro-N-[5-chloro-2-(dimethylamino)phenyl]propanamide
CID 43700084
methyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate
CID 113481640
3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid
CID 122087667

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(2-chloropropanoylamino)benzoate?
The IUPAC name of methyl 4-chloro-2-(2-chloropropanoylamino)benzoate (CID 43346414) is methyl 4-chloro-2-(2-chloropropanoylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-2-(2-chloropropanoylamino)benzoate?
The canonical SMILES for methyl 4-chloro-2-(2-chloropropanoylamino)benzoate is COC(=O)c1ccc(Cl)cc1NC(=O)C(C)Cl.
What is the InChIKey of methyl 4-chloro-2-(2-chloropropanoylamino)benzoate?
The InChIKey is XVMMTPZVKXSQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3/c1-6(12)10(15)14-9-5-7(13)3-4-8(9)11(16)17-2/h3-6H,1-2H3,(H,14,15).
What are the key properties of methyl 4-chloro-2-(2-chloropropanoylamino)benzoate?
methyl 4-chloro-2-(2-chloropropanoylamino)benzoate has a molecular weight of 276.12 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(2-chloropropanoylamino)benzoate is sourced from PubChem (CID 43346414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).