methyl 2-acetamido-4-chloro-5-iodobenzoate

C10H9ClINO3 — CID 10689426

IUPACmethyl 2-acetamido-4-chloro-5-iodobenzoate
SMILESCOC(=O)c1cc(I)c(Cl)cc1NC(C)=O
InChIInChI=1S/C10H9ClINO3/c1-5(14)13-9-4-7(11)8(12)3-6(9)10(15)16-2/h3-4H,1-2H3,(H,13,14)
InChIKeyKVKVWWWWOCFYLR-UHFFFAOYSA-N
MW353.54 g/mol
LogP2.69
Rot. Bonds2

About methyl 2-acetamido-4-chloro-5-iodobenzoate

methyl 2-acetamido-4-chloro-5-iodobenzoate (PubChem CID 10689426) has the molecular formula C10H9ClINO3 and a molecular weight of 353.54 g/mol. Its IUPAC name is methyl 2-acetamido-4-chloro-5-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-acetamido-4-chloro-5-iodobenzoate
PubChem CID10689426
Molecular FormulaC10H9ClINO3
Molecular Weight353.54 g/mol
Exact Mass352.93
IUPAC Namemethyl 2-acetamido-4-chloro-5-iodobenzoate
SMILESCOC(=O)c1cc(I)c(Cl)cc1NC(C)=O
InChIInChI=1S/C10H9ClINO3/c1-5(14)13-9-4-7(11)8(12)3-6(9)10(15)16-2/h3-4H,1-2H3,(H,13,14)
InChIKeyKVKVWWWWOCFYLR-UHFFFAOYSA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-acetamido-4-chloro-5-methylbenzoate
CID 166531649
methyl 2-bromo-4-chloro-5-iodobenzoate
CID 50998206
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
methyl 4,5-dichloro-2-(methylamino)benzoate
CID 156642662
methyl 4-amino-2-chloro-5-iodobenzoate
CID 11839203
dimethyl 4-acetamidobenzene-1,3-dicarboxylate
CID 2802943
methyl 4-chloro-2-[(2-methoxyacetyl)amino]-5-methylbenzoate
CID 11000181
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl 2-acetamido-5-chlorothiophene-3-carboxylate
CID 818981
methyl 2-acetamido-5-acetyl-4-(fluoromethyl)benzoate
CID 70641026
methyl 2-chloro-4-cyano-5-iodobenzoate
CID 130927091
methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-4,5-dimethoxybenzoate
CID 1296628

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-4-chloro-5-iodobenzoate?
The IUPAC name of methyl 2-acetamido-4-chloro-5-iodobenzoate (CID 10689426) is methyl 2-acetamido-4-chloro-5-iodobenzoate.
What is the SMILES notation for methyl 2-acetamido-4-chloro-5-iodobenzoate?
The canonical SMILES for methyl 2-acetamido-4-chloro-5-iodobenzoate is COC(=O)c1cc(I)c(Cl)cc1NC(C)=O.
What is the InChIKey of methyl 2-acetamido-4-chloro-5-iodobenzoate?
The InChIKey is KVKVWWWWOCFYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClINO3/c1-5(14)13-9-4-7(11)8(12)3-6(9)10(15)16-2/h3-4H,1-2H3,(H,13,14).
What are the key properties of methyl 2-acetamido-4-chloro-5-iodobenzoate?
methyl 2-acetamido-4-chloro-5-iodobenzoate has a molecular weight of 353.54 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-4-chloro-5-iodobenzoate is sourced from PubChem (CID 10689426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).