methyl 5,8-diiodonaphthalene-2-carboxylate

C12H8I2O2 — CID 121007649

IUPACmethyl 5,8-diiodonaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(I)ccc(I)c2c1
InChIInChI=1S/C12H8I2O2/c1-16-12(15)7-2-3-8-9(6-7)11(14)5-4-10(8)13/h2-6H,1H3
InChIKeyNWQQRWPMCWUKAD-UHFFFAOYSA-N
MW438.00 g/mol
LogP3.84
Rot. Bonds1

About methyl 5,8-diiodonaphthalene-2-carboxylate

methyl 5,8-diiodonaphthalene-2-carboxylate (PubChem CID 121007649) has the molecular formula C12H8I2O2 and a molecular weight of 438.00 g/mol. Its IUPAC name is methyl 5,8-diiodonaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,8-diiodonaphthalene-2-carboxylate
PubChem CID121007649
Molecular FormulaC12H8I2O2
Molecular Weight438.00 g/mol
Exact Mass437.86
IUPAC Namemethyl 5,8-diiodonaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(I)ccc(I)c2c1
InChIInChI=1S/C12H8I2O2/c1-16-12(15)7-2-3-8-9(6-7)11(14)5-4-10(8)13/h2-6H,1H3
InChIKeyNWQQRWPMCWUKAD-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.00
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 5,8-diiodonaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
methyl 4-iodo-3-propan-2-ylbenzoate
CID 134691911
dimethyl dibenzotellurophene-3,7-dicarboxylate
CID 162715291
methyl 4-(dimethylamino)-3-iodobenzoate
CID 44828979
methyl 4-formyl-3-iodobenzoate
CID 131403378
methyl 8-hydroxy-5-methylnaphthalene-2-carboxylate
CID 177113788
methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate
CID 71061943
methyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 11845889
CID 70265363
CID 70265363
CID 159558349
CID 159558349
4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid
CID 159975648
methyl 4-fluoro-1,3-dimethylisoquinoline-7-carboxylate
CID 67961184

Frequently Asked Questions

What is the IUPAC name of methyl 5,8-diiodonaphthalene-2-carboxylate?
The IUPAC name of methyl 5,8-diiodonaphthalene-2-carboxylate (CID 121007649) is methyl 5,8-diiodonaphthalene-2-carboxylate.
What is the SMILES notation for methyl 5,8-diiodonaphthalene-2-carboxylate?
The canonical SMILES for methyl 5,8-diiodonaphthalene-2-carboxylate is COC(=O)c1ccc2c(I)ccc(I)c2c1.
What is the InChIKey of methyl 5,8-diiodonaphthalene-2-carboxylate?
The InChIKey is NWQQRWPMCWUKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8I2O2/c1-16-12(15)7-2-3-8-9(6-7)11(14)5-4-10(8)13/h2-6H,1H3.
What are the key properties of methyl 5,8-diiodonaphthalene-2-carboxylate?
methyl 5,8-diiodonaphthalene-2-carboxylate has a molecular weight of 438.00 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,8-diiodonaphthalene-2-carboxylate is sourced from PubChem (CID 121007649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).