methyl 2-(3-iodoanilino)-2-oxoacetate

C9H8INO3 — CID 112683075

IUPACmethyl 2-(3-iodoanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cccc(I)c1
InChIInChI=1S/C9H8INO3/c1-14-9(13)8(12)11-7-4-2-3-6(10)5-7/h2-5H,1H3,(H,11,12)
InChIKeyNRWPZCKYECOBEA-UHFFFAOYSA-N
MW305.07 g/mol
LogP1.40
Rot. Bonds1

About methyl 2-(3-iodoanilino)-2-oxoacetate

methyl 2-(3-iodoanilino)-2-oxoacetate (PubChem CID 112683075) has the molecular formula C9H8INO3 and a molecular weight of 305.07 g/mol. Its IUPAC name is methyl 2-(3-iodoanilino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(3-iodoanilino)-2-oxoacetate
PubChem CID112683075
Molecular FormulaC9H8INO3
Molecular Weight305.07 g/mol
Exact Mass304.95
IUPAC Namemethyl 2-(3-iodoanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cccc(I)c1
InChIInChI=1S/C9H8INO3/c1-14-9(13)8(12)11-7-4-2-3-6(10)5-7/h2-5H,1H3,(H,11,12)
InChIKeyNRWPZCKYECOBEA-UHFFFAOYSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.07
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-iodoanilino)-2-oxoacetate?
The IUPAC name of methyl 2-(3-iodoanilino)-2-oxoacetate (CID 112683075) is methyl 2-(3-iodoanilino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(3-iodoanilino)-2-oxoacetate?
The canonical SMILES for methyl 2-(3-iodoanilino)-2-oxoacetate is COC(=O)C(=O)Nc1cccc(I)c1.
What is the InChIKey of methyl 2-(3-iodoanilino)-2-oxoacetate?
The InChIKey is NRWPZCKYECOBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO3/c1-14-9(13)8(12)11-7-4-2-3-6(10)5-7/h2-5H,1H3,(H,11,12).
What are the key properties of methyl 2-(3-iodoanilino)-2-oxoacetate?
methyl 2-(3-iodoanilino)-2-oxoacetate has a molecular weight of 305.07 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-iodoanilino)-2-oxoacetate is sourced from PubChem (CID 112683075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).