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

C10H10ClNO4 — CID 66521938

IUPACmethyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(NC(=O)CCl)c1
InChIInChI=1S/C10H10ClNO4/c1-16-10(15)6-2-3-8(13)7(4-6)12-9(14)5-11/h2-4,13H,5H2,1H3,(H,12,14)
InChIKeyPRBMBJOKZIZDIZ-UHFFFAOYSA-N
MW243.65 g/mol
LogP1.36
Rot. Bonds3

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

methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate (PubChem CID 66521938) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate
PubChem CID66521938
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Namemethyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(NC(=O)CCl)c1
InChIInChI=1S/C10H10ClNO4/c1-16-10(15)6-2-3-8(13)7(4-6)12-9(14)5-11/h2-4,13H,5H2,1H3,(H,12,14)
InChIKeyPRBMBJOKZIZDIZ-UHFFFAOYSA-N
XLogP1.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate
CID 83318590
methyl 3-(ethoxycarbonylamino)-4-hydroxybenzoate
CID 139715315
N-[5-(2-chloroacetyl)-2-hydroxyphenyl]acetamide
CID 7131311
methyl 3-(benzylamino)-4-hydroxybenzoate
CID 83317646
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
methyl 4-(methylamino)-3-(propanoylamino)benzoate
CID 75176248
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
methyl 4-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 83300739
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate?
The IUPAC name of methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate (CID 66521938) is methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate is COC(=O)c1ccc(O)c(NC(=O)CCl)c1.
What is the InChIKey of methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate?
The InChIKey is PRBMBJOKZIZDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-16-10(15)6-2-3-8(13)7(4-6)12-9(14)5-11/h2-4,13H,5H2,1H3,(H,12,14).
What are the key properties of methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate?
methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate has a molecular weight of 243.65 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate is sourced from PubChem (CID 66521938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).