methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate

C11H12ClNO4 — CID 83318590

IUPACmethyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)CCl)c(OC)c1
InChIInChI=1S/C11H12ClNO4/c1-16-9-5-7(11(15)17-2)3-4-8(9)13-10(14)6-12/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyZKJWYIRSEZWZFF-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.66
Rot. Bonds4

About methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate

methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate (PubChem CID 83318590) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate
PubChem CID83318590
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Namemethyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)CCl)c(OC)c1
InChIInChI=1S/C11H12ClNO4/c1-16-9-5-7(11(15)17-2)3-4-8(9)13-10(14)6-12/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyZKJWYIRSEZWZFF-UHFFFAOYSA-N
XLogP1.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid
CID 19099511
methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate
CID 66521938
methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
CID 138683323
methyl 4-chloro-3-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009549
2-chloro-N-(4-hydroxy-2,5-dimethoxyphenyl)acetamide
CID 91138680
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
methyl 4-[(2-aminoacetyl)amino]-3-propoxybenzoate
CID 82350124
methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate
CID 82350119
methyl 3-[[2-(2-methoxyanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17425229
3-chloro-N-[4-[4-(3-chloropropanoylamino)-3-methoxyphenyl]-2-methoxyphenyl]propanamide
CID 4135027
prop-2-enyl 4-(3-aminopropanoylamino)-3-methoxybenzoate
CID 82350189
methyl 4-chloro-3-[[2-(2-methoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009027

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate?
The IUPAC name of methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate (CID 83318590) is methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate is COC(=O)c1ccc(NC(=O)CCl)c(OC)c1.
What is the InChIKey of methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate?
The InChIKey is ZKJWYIRSEZWZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-16-9-5-7(11(15)17-2)3-4-8(9)13-10(14)6-12/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate?
methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate has a molecular weight of 257.67 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate is sourced from PubChem (CID 83318590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).