methyl 5-acetyl-4-amino-2-chloro-3-iodobenzoate

C10H9ClINO3 — CID 90219695

IUPACmethyl 5-acetyl-4-amino-2-chloro-3-iodobenzoate
SMILESCOC(=O)c1cc(C(C)=O)c(N)c(I)c1Cl
InChIInChI=1S/C10H9ClINO3/c1-4(14)5-3-6(10(15)16-2)7(11)8(12)9(5)13/h3H,13H2,1-2H3
InChIKeySEKQLDYHGMGTRZ-UHFFFAOYSA-N
MW353.54 g/mol
LogP2.52
Rot. Bonds2

About methyl 5-acetyl-4-amino-2-chloro-3-iodobenzoate

methyl 5-acetyl-4-amino-2-chloro-3-iodobenzoate (PubChem CID 90219695) has the molecular formula C10H9ClINO3 and a molecular weight of 353.54 g/mol. Its IUPAC name is methyl 5-acetyl-4-amino-2-chloro-3-iodobenzoate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-amino-2-chloro-3-iodobenzoate
PubChem CID90219695
Molecular FormulaC10H9ClINO3
Molecular Weight353.54 g/mol
Exact Mass352.93
IUPAC Namemethyl 5-acetyl-4-amino-2-chloro-3-iodobenzoate
SMILESCOC(=O)c1cc(C(C)=O)c(N)c(I)c1Cl
InChIInChI=1S/C10H9ClINO3/c1-4(14)5-3-6(10(15)16-2)7(11)8(12)9(5)13/h3H,13H2,1-2H3
InChIKeySEKQLDYHGMGTRZ-UHFFFAOYSA-N
XLogP2.52
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate
CID 164903786
methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate
CID 156507358
methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate
CID 139334042
methyl 4-chloro-2,3-diiodobenzoate
CID 131027106
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394
methyl 6-amino-2,3-dichloropyridine-4-carboxylate
CID 130951422
methyl 4-amino-2-chloro-5-iodobenzoate
CID 11839203
methyl 3-amino-4,5-dichloro-2-hydroxybenzoate
CID 23046751
2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid
CID 115356891

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-amino-2-chloro-3-iodobenzoate?
The IUPAC name of methyl 5-acetyl-4-amino-2-chloro-3-iodobenzoate (CID 90219695) is methyl 5-acetyl-4-amino-2-chloro-3-iodobenzoate.
What is the SMILES notation for methyl 5-acetyl-4-amino-2-chloro-3-iodobenzoate?
The canonical SMILES for methyl 5-acetyl-4-amino-2-chloro-3-iodobenzoate is COC(=O)c1cc(C(C)=O)c(N)c(I)c1Cl.
What is the InChIKey of methyl 5-acetyl-4-amino-2-chloro-3-iodobenzoate?
The InChIKey is SEKQLDYHGMGTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClINO3/c1-4(14)5-3-6(10(15)16-2)7(11)8(12)9(5)13/h3H,13H2,1-2H3.
What are the key properties of methyl 5-acetyl-4-amino-2-chloro-3-iodobenzoate?
methyl 5-acetyl-4-amino-2-chloro-3-iodobenzoate has a molecular weight of 353.54 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-amino-2-chloro-3-iodobenzoate is sourced from PubChem (CID 90219695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).