methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate

C10H10ClNO3 — CID 174762965

IUPACmethyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate
SMILESCOC(=O)c1ccccc1C(Cl)C(N)=O
InChIInChI=1S/C10H10ClNO3/c1-15-10(14)7-5-3-2-4-6(7)8(11)9(12)13/h2-5,8H,1H3,(H2,12,13)
InChIKeyMJEULNXAWOBATH-UHFFFAOYSA-N
MW227.65 g/mol
LogP1.24
Rot. Bonds3

About methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate

methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate (PubChem CID 174762965) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate
PubChem CID174762965
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Namemethyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate
SMILESCOC(=O)c1ccccc1C(Cl)C(N)=O
InChIInChI=1S/C10H10ClNO3/c1-15-10(14)7-5-3-2-4-6(7)8(11)9(12)13/h2-5,8H,1H3,(H2,12,13)
InChIKeyMJEULNXAWOBATH-UHFFFAOYSA-N
XLogP1.24
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.24
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-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl 2-[acetyloxy(chloro)methyl]benzoate
CID 140615653
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
bis(2-methoxycarbonylphenyl)methylsulfanium
CID 18471242
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
CID 171211043
2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate
CID 56504712
methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate
CID 171250123
methyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate
CID 91532538
methyl 2-hydroxybenzoate;urea
CID 174888687
methyl 2-[(1S)-1,3-diaminopropyl]benzoate
CID 171230647
methyl 2-(1-aminoprop-2-enyl)benzoate
CID 55273235

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate?
The IUPAC name of methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate (CID 174762965) is methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate.
What is the SMILES notation for methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate?
The canonical SMILES for methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate is COC(=O)c1ccccc1C(Cl)C(N)=O.
What is the InChIKey of methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate?
The InChIKey is MJEULNXAWOBATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c1-15-10(14)7-5-3-2-4-6(7)8(11)9(12)13/h2-5,8H,1H3,(H2,12,13).
What are the key properties of methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate?
methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate has a molecular weight of 227.65 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate is sourced from PubChem (CID 174762965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).