(2-amino-2-oxoethyl) 3-chloro-4-iodobenzoate

C9H7ClINO3 — CID 71924047

IUPAC(2-amino-2-oxoethyl) 3-chloro-4-iodobenzoate
SMILESNC(=O)COC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C9H7ClINO3/c10-6-3-5(1-2-7(6)11)9(14)15-4-8(12)13/h1-3H,4H2,(H2,12,13)
InChIKeyPDZQPJPLHXPNAL-UHFFFAOYSA-N
MW339.52 g/mol
LogP1.59
Rot. Bonds3

About (2-amino-2-oxoethyl) 3-chloro-4-iodobenzoate

(2-amino-2-oxoethyl) 3-chloro-4-iodobenzoate (PubChem CID 71924047) has the molecular formula C9H7ClINO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-chloro-4-iodobenzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-chloro-4-iodobenzoate
PubChem CID71924047
Molecular FormulaC9H7ClINO3
Molecular Weight339.52 g/mol
Exact Mass338.92
IUPAC Name(2-amino-2-oxoethyl) 3-chloro-4-iodobenzoate
SMILESNC(=O)COC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C9H7ClINO3/c10-6-3-5(1-2-7(6)11)9(14)15-4-8(12)13/h1-3H,4H2,(H2,12,13)
InChIKeyPDZQPJPLHXPNAL-UHFFFAOYSA-N
XLogP1.59
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 51.59
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

3-chloro-4-iodobenzamide
CID 94675118
3-chloro-4-iodobenzoic acid
CID 18953341
2-oxopropyl 3,4-dichlorobenzoate
CID 954374
3-chloro-4-iodo-N-methoxybenzamide
CID 103734914
(2-amino-2-oxoethyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 7667130
(2-amino-2-oxoethyl) 4-[4-(2-amino-2-oxoethoxy)carbonylphenoxy]benzoate
CID 3923903
(2-amino-2-oxoethyl) 4-propan-2-ylbenzoate
CID 2505465
(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 114004761
N-(2-amino-2-oxoethyl)-N-butyl-3-chloro-4-iodobenzamide
CID 103735007
(3-amino-3-oxopropyl) 3-chloro-4-methylbenzoate
CID 71908061
[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968005
1-(3-chloro-4-iodophenyl)-2-(4-chlorophenyl)ethanone
CID 103213897

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-chloro-4-iodobenzoate?
The IUPAC name of (2-amino-2-oxoethyl) 3-chloro-4-iodobenzoate (CID 71924047) is (2-amino-2-oxoethyl) 3-chloro-4-iodobenzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-chloro-4-iodobenzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-chloro-4-iodobenzoate is NC(=O)COC(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of (2-amino-2-oxoethyl) 3-chloro-4-iodobenzoate?
The InChIKey is PDZQPJPLHXPNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClINO3/c10-6-3-5(1-2-7(6)11)9(14)15-4-8(12)13/h1-3H,4H2,(H2,12,13).
What are the key properties of (2-amino-2-oxoethyl) 3-chloro-4-iodobenzoate?
(2-amino-2-oxoethyl) 3-chloro-4-iodobenzoate has a molecular weight of 339.52 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-chloro-4-iodobenzoate is sourced from PubChem (CID 71924047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).