methyl 3-[2-(3-iodophenyl)-2-oxoethyl]imidazole-4-carboxylate

C13H11IN2O3 — CID 155340981

IUPACmethyl 3-[2-(3-iodophenyl)-2-oxoethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1CC(=O)c1cccc(I)c1
InChIInChI=1S/C13H11IN2O3/c1-19-13(18)11-6-15-8-16(11)7-12(17)9-3-2-4-10(14)5-9/h2-6,8H,7H2,1H3
InChIKeyNSKPPLPXARKFTI-UHFFFAOYSA-N
MW370.15 g/mol
LogP2.16
Rot. Bonds4

About methyl 3-[2-(3-iodophenyl)-2-oxoethyl]imidazole-4-carboxylate

methyl 3-[2-(3-iodophenyl)-2-oxoethyl]imidazole-4-carboxylate (PubChem CID 155340981) has the molecular formula C13H11IN2O3 and a molecular weight of 370.15 g/mol. Its IUPAC name is methyl 3-[2-(3-iodophenyl)-2-oxoethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(3-iodophenyl)-2-oxoethyl]imidazole-4-carboxylate
PubChem CID155340981
Molecular FormulaC13H11IN2O3
Molecular Weight370.15 g/mol
Exact Mass369.98
IUPAC Namemethyl 3-[2-(3-iodophenyl)-2-oxoethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1CC(=O)c1cccc(I)c1
InChIInChI=1S/C13H11IN2O3/c1-19-13(18)11-6-15-8-16(11)7-12(17)9-3-2-4-10(14)5-9/h2-6,8H,7H2,1H3
InChIKeyNSKPPLPXARKFTI-UHFFFAOYSA-N
XLogP2.16
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[(3-iodobenzoyl)amino]acetyl]benzoate
CID 58804838
methyl 3-(pyridin-3-ylmethyl)imidazole-4-carboxylate
CID 24828316
ethyl 3-[2-(4-chloro-3-sulfamoylphenyl)-2-oxoethyl]imidazole-4-carboxylate
CID 126509347
methyl 4-formyl-1-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate
CID 87648736
methyl 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate
CID 87649483
methyl 2-[(3-iodobenzoyl)amino]benzoate
CID 1019242
1-(3-iodophenyl)-3-methylbutan-1-one
CID 114962386
tert-butyl 3-iodobenzoate
CID 18386959
methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate
CID 42883415
methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66133977
methyl 3-[[5-(4-chlorobutyl)imidazol-1-yl]methyl]benzoate
CID 174634005
1-(2,6-dihydroxyphenyl)-3-(3-iodophenyl)propane-1,3-dione
CID 169097531

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-iodophenyl)-2-oxoethyl]imidazole-4-carboxylate?
The IUPAC name of methyl 3-[2-(3-iodophenyl)-2-oxoethyl]imidazole-4-carboxylate (CID 155340981) is methyl 3-[2-(3-iodophenyl)-2-oxoethyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[2-(3-iodophenyl)-2-oxoethyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 3-[2-(3-iodophenyl)-2-oxoethyl]imidazole-4-carboxylate is COC(=O)c1cncn1CC(=O)c1cccc(I)c1.
What is the InChIKey of methyl 3-[2-(3-iodophenyl)-2-oxoethyl]imidazole-4-carboxylate?
The InChIKey is NSKPPLPXARKFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O3/c1-19-13(18)11-6-15-8-16(11)7-12(17)9-3-2-4-10(14)5-9/h2-6,8H,7H2,1H3.
What are the key properties of methyl 3-[2-(3-iodophenyl)-2-oxoethyl]imidazole-4-carboxylate?
methyl 3-[2-(3-iodophenyl)-2-oxoethyl]imidazole-4-carboxylate has a molecular weight of 370.15 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-iodophenyl)-2-oxoethyl]imidazole-4-carboxylate is sourced from PubChem (CID 155340981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).