2-chloro-3-[[(2-chloroacetyl)amino]methyl]benzoic acid

C10H9Cl2NO3 — CID 119094730

IUPAC2-chloro-3-[[(2-chloroacetyl)amino]methyl]benzoic acid
SMILESO=C(CCl)NCc1cccc(C(=O)O)c1Cl
InChIInChI=1S/C10H9Cl2NO3/c11-4-8(14)13-5-6-2-1-3-7(9(6)12)10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)
InChIKeyFHOGLGCPRQCJAX-UHFFFAOYSA-N
MW262.09 g/mol
LogP1.89
Rot. Bonds4

About 2-chloro-3-[[(2-chloroacetyl)amino]methyl]benzoic acid

2-chloro-3-[[(2-chloroacetyl)amino]methyl]benzoic acid (PubChem CID 119094730) has the molecular formula C10H9Cl2NO3 and a molecular weight of 262.09 g/mol. Its IUPAC name is 2-chloro-3-[[(2-chloroacetyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-[[(2-chloroacetyl)amino]methyl]benzoic acid
PubChem CID119094730
Molecular FormulaC10H9Cl2NO3
Molecular Weight262.09 g/mol
Exact Mass261.00
IUPAC Name2-chloro-3-[[(2-chloroacetyl)amino]methyl]benzoic acid
SMILESO=C(CCl)NCc1cccc(C(=O)O)c1Cl
InChIInChI=1S/C10H9Cl2NO3/c11-4-8(14)13-5-6-2-1-3-7(9(6)12)10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)
InChIKeyFHOGLGCPRQCJAX-UHFFFAOYSA-N
XLogP1.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.09
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 9291148
2-chloro-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
CID 162625143
2-chloro-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 57455734
N-[2-(3-bromo-2-chlorophenyl)ethyl]-2-chloroacetamide
CID 166431390
2-chloro-N-[(3-cyclopropyl-2-methylphenyl)methyl]acetamide
CID 166430876
2-chloro-N-[(4-chloro-1-benzothiophen-3-yl)methyl]acetamide
CID 166432160
2-[(4-formamidobutanoylamino)methyl]benzoic acid
CID 87581086
5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid
CID 134107047
methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate
CID 166409208
2-chloro-N-[(2-cyclobutylphenyl)methyl]acetamide
CID 166408399
2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid
CID 112568591
2-chloro-N-[2-(3-chloro-2-fluorophenyl)ethyl]acetamide
CID 166409215

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[(2-chloroacetyl)amino]methyl]benzoic acid?
The IUPAC name of 2-chloro-3-[[(2-chloroacetyl)amino]methyl]benzoic acid (CID 119094730) is 2-chloro-3-[[(2-chloroacetyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-3-[[(2-chloroacetyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-chloro-3-[[(2-chloroacetyl)amino]methyl]benzoic acid is O=C(CCl)NCc1cccc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-3-[[(2-chloroacetyl)amino]methyl]benzoic acid?
The InChIKey is FHOGLGCPRQCJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO3/c11-4-8(14)13-5-6-2-1-3-7(9(6)12)10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16).
What are the key properties of 2-chloro-3-[[(2-chloroacetyl)amino]methyl]benzoic acid?
2-chloro-3-[[(2-chloroacetyl)amino]methyl]benzoic acid has a molecular weight of 262.09 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[(2-chloroacetyl)amino]methyl]benzoic acid is sourced from PubChem (CID 119094730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).