methyl 3-[2-[(2-chloroacetyl)amino]anilino]-2-iodo-3-oxopropanoate

C12H12ClIN2O4 — CID 134917538

IUPACmethyl 3-[2-[(2-chloroacetyl)amino]anilino]-2-iodo-3-oxopropanoate
SMILESCOC(=O)C(I)C(=O)Nc1ccccc1NC(=O)CCl
InChIInChI=1S/C12H12ClIN2O4/c1-20-12(19)10(14)11(18)16-8-5-3-2-4-7(8)15-9(17)6-13/h2-5,10H,6H2,1H3,(H,15,17)(H,16,18)
InChIKeyJEAAYLJCEOYRAQ-UHFFFAOYSA-N
MW410.60 g/mol
LogP1.78
Rot. Bonds5

About methyl 3-[2-[(2-chloroacetyl)amino]anilino]-2-iodo-3-oxopropanoate

methyl 3-[2-[(2-chloroacetyl)amino]anilino]-2-iodo-3-oxopropanoate (PubChem CID 134917538) has the molecular formula C12H12ClIN2O4 and a molecular weight of 410.60 g/mol. Its IUPAC name is methyl 3-[2-[(2-chloroacetyl)amino]anilino]-2-iodo-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2-chloroacetyl)amino]anilino]-2-iodo-3-oxopropanoate
PubChem CID134917538
Molecular FormulaC12H12ClIN2O4
Molecular Weight410.60 g/mol
Exact Mass409.95
IUPAC Namemethyl 3-[2-[(2-chloroacetyl)amino]anilino]-2-iodo-3-oxopropanoate
SMILESCOC(=O)C(I)C(=O)Nc1ccccc1NC(=O)CCl
InChIInChI=1S/C12H12ClIN2O4/c1-20-12(19)10(14)11(18)16-8-5-3-2-4-7(8)15-9(17)6-13/h2-5,10H,6H2,1H3,(H,15,17)(H,16,18)
InChIKeyJEAAYLJCEOYRAQ-UHFFFAOYSA-N
XLogP1.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-chloroacetyl)amino]phenyl]-N,N-dimethylacetamide
CID 166404031
2-chloro-N-(2-phenylphenyl)acetamide
CID 1129350
methyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate
CID 166415130
2-chloro-N-[2-[methoxyphosphanyl(phenyl)methyl]sulfanylphenyl]acetamide
CID 89046771
N-(2-butylphenyl)-2-chloroacetamide
CID 150293597
2-chloro-N-[2-(4-phenylphenyl)phenyl]acetamide
CID 175267400
2-chloro-N-(2,3-diethylphenyl)acetamide
CID 21117145
methyl (2R)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate
CID 99801099
methyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate
CID 99801098
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
2-chloro-N-(2-formylphenyl)acetamide
CID 12533349
2-chloro-N-[2-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 166403944

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2-chloroacetyl)amino]anilino]-2-iodo-3-oxopropanoate?
The IUPAC name of methyl 3-[2-[(2-chloroacetyl)amino]anilino]-2-iodo-3-oxopropanoate (CID 134917538) is methyl 3-[2-[(2-chloroacetyl)amino]anilino]-2-iodo-3-oxopropanoate.
What is the SMILES notation for methyl 3-[2-[(2-chloroacetyl)amino]anilino]-2-iodo-3-oxopropanoate?
The canonical SMILES for methyl 3-[2-[(2-chloroacetyl)amino]anilino]-2-iodo-3-oxopropanoate is COC(=O)C(I)C(=O)Nc1ccccc1NC(=O)CCl.
What is the InChIKey of methyl 3-[2-[(2-chloroacetyl)amino]anilino]-2-iodo-3-oxopropanoate?
The InChIKey is JEAAYLJCEOYRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIN2O4/c1-20-12(19)10(14)11(18)16-8-5-3-2-4-7(8)15-9(17)6-13/h2-5,10H,6H2,1H3,(H,15,17)(H,16,18).
What are the key properties of methyl 3-[2-[(2-chloroacetyl)amino]anilino]-2-iodo-3-oxopropanoate?
methyl 3-[2-[(2-chloroacetyl)amino]anilino]-2-iodo-3-oxopropanoate has a molecular weight of 410.60 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2-chloroacetyl)amino]anilino]-2-iodo-3-oxopropanoate is sourced from PubChem (CID 134917538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).