3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid

C11H10INO5 — CID 142435905

IUPAC3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid
SMILESCOC(=O)c1ccc(NC(=O)CC(=O)O)c(I)c1
InChIInChI=1S/C11H10INO5/c1-18-11(17)6-2-3-8(7(12)4-6)13-9(14)5-10(15)16/h2-4H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyXIEXWBLDZCPBKV-UHFFFAOYSA-N
MW363.11 g/mol
LogP1.49
Rot. Bonds4

About 3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid

3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid (PubChem CID 142435905) has the molecular formula C11H10INO5 and a molecular weight of 363.11 g/mol. Its IUPAC name is 3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid
PubChem CID142435905
Molecular FormulaC11H10INO5
Molecular Weight363.11 g/mol
Exact Mass362.96
IUPAC Name3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid
SMILESCOC(=O)c1ccc(NC(=O)CC(=O)O)c(I)c1
InChIInChI=1S/C11H10INO5/c1-18-11(17)6-2-3-8(7(12)4-6)13-9(14)5-10(15)16/h2-4H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyXIEXWBLDZCPBKV-UHFFFAOYSA-N
XLogP1.49
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.11
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid
CID 159975648
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate
CID 168597515
2-[2-(2-chloro-4-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 67165862
methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate
CID 71061943
methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate
CID 66521938
methyl 4-(methylamino)-3-(propanoylamino)benzoate
CID 75176248
methyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate
CID 31418792
2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid
CID 168523826
methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate
CID 83318590
methyl 4-(dimethylamino)-3-iodobenzoate
CID 44828979
methyl 4-formyl-3-iodobenzoate
CID 131403378

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid (CID 142435905) is 3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid is COC(=O)c1ccc(NC(=O)CC(=O)O)c(I)c1.
What is the InChIKey of 3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid?
The InChIKey is XIEXWBLDZCPBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10INO5/c1-18-11(17)6-2-3-8(7(12)4-6)13-9(14)5-10(15)16/h2-4H,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid?
3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid has a molecular weight of 363.11 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid is sourced from PubChem (CID 142435905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).