methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate

C11H10BrClINO3 — CID 107994403

IUPACmethyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate
SMILESCOC(=O)C(I)CNC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C11H10BrClINO3/c1-18-11(17)9(14)5-15-10(16)7-3-2-6(13)4-8(7)12/h2-4,9H,5H2,1H3,(H,15,16)
InChIKeyWFRWJRKKRYAMDR-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.81
Rot. Bonds4

About methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate

methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate (PubChem CID 107994403) has the molecular formula C11H10BrClINO3 and a molecular weight of 446.47 g/mol. Its IUPAC name is methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate
PubChem CID107994403
Molecular FormulaC11H10BrClINO3
Molecular Weight446.47 g/mol
Exact Mass444.86
IUPAC Namemethyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate
SMILESCOC(=O)C(I)CNC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C11H10BrClINO3/c1-18-11(17)9(14)5-15-10(16)7-3-2-6(13)4-8(7)12/h2-4,9H,5H2,1H3,(H,15,16)
InChIKeyWFRWJRKKRYAMDR-UHFFFAOYSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-chloro-N-(2-methoxypropyl)benzamide
CID 102737720
2-bromo-4-chloro-N-(2-ethylbutyl)benzamide
CID 113257506
4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid
CID 114024394
2-bromo-N-(2-bromopentyl)-4-chlorobenzamide
CID 107994234
2-bromo-4-chloro-N-(4-methoxybutyl)benzamide
CID 103763962
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate
CID 107956905
2-bromo-4-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]benzamide
CID 103764472
2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 107990240
2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide
CID 106245083
2-bromo-4-chloro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 113257280
methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate
CID 91659527
methyl 3-[(2,4-dimethoxybenzoyl)amino]-2-iodopropanoate
CID 103493347

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate?
The IUPAC name of methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate (CID 107994403) is methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate.
What is the SMILES notation for methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate?
The canonical SMILES for methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate is COC(=O)C(I)CNC(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate?
The InChIKey is WFRWJRKKRYAMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClINO3/c1-18-11(17)9(14)5-15-10(16)7-3-2-6(13)4-8(7)12/h2-4,9H,5H2,1H3,(H,15,16).
What are the key properties of methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate?
methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate has a molecular weight of 446.47 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-2-iodopropanoate is sourced from PubChem (CID 107994403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).