methyl 3-hydroxy-4-iodonaphthalene-2-carboxylate

C12H9IO3 — CID 139922575

IUPACmethyl 3-hydroxy-4-iodonaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2c(I)c1O
InChIInChI=1S/C12H9IO3/c1-16-12(15)9-6-7-4-2-3-5-8(7)10(13)11(9)14/h2-6,14H,1H3
InChIKeyAUHLBPWBVURGSA-UHFFFAOYSA-N
MW328.11 g/mol
LogP2.94
Rot. Bonds1

About methyl 3-hydroxy-4-iodonaphthalene-2-carboxylate

methyl 3-hydroxy-4-iodonaphthalene-2-carboxylate (PubChem CID 139922575) has the molecular formula C12H9IO3 and a molecular weight of 328.11 g/mol. Its IUPAC name is methyl 3-hydroxy-4-iodonaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-iodonaphthalene-2-carboxylate
PubChem CID139922575
Molecular FormulaC12H9IO3
Molecular Weight328.11 g/mol
Exact Mass327.96
IUPAC Namemethyl 3-hydroxy-4-iodonaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2c(I)c1O
InChIInChI=1S/C12H9IO3/c1-16-12(15)9-6-7-4-2-3-5-8(7)10(13)11(9)14/h2-6,14H,1H3
InChIKeyAUHLBPWBVURGSA-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-hydroxy-4-iodonaphthalene-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-hydroxy-4-(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 10905491
dimethyl 1-hydroxynaphthalene-2,3-dicarboxylate
CID 2752722
methyl 4-(2-aminonaphthalen-1-yl)-3-hydroxynaphthalene-2-carboxylate
CID 10427547
ethane;methyl 3-iodonaphthalene-2-carboxylate
CID 91057809
methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
4-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]phthalic acid
CID 135783962
methyl 7-chlorophenanthrene-9-carboxylate
CID 10730795
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate
CID 67852024
methyl 3-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]naphthalene-2-carboxylate
CID 9239112
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]-3-hydroxynaphthalene-2-carboxylate
CID 17464328

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-iodonaphthalene-2-carboxylate?
The IUPAC name of methyl 3-hydroxy-4-iodonaphthalene-2-carboxylate (CID 139922575) is methyl 3-hydroxy-4-iodonaphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-4-iodonaphthalene-2-carboxylate?
The canonical SMILES for methyl 3-hydroxy-4-iodonaphthalene-2-carboxylate is COC(=O)c1cc2ccccc2c(I)c1O.
What is the InChIKey of methyl 3-hydroxy-4-iodonaphthalene-2-carboxylate?
The InChIKey is AUHLBPWBVURGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IO3/c1-16-12(15)9-6-7-4-2-3-5-8(7)10(13)11(9)14/h2-6,14H,1H3.
What are the key properties of methyl 3-hydroxy-4-iodonaphthalene-2-carboxylate?
methyl 3-hydroxy-4-iodonaphthalene-2-carboxylate has a molecular weight of 328.11 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-iodonaphthalene-2-carboxylate is sourced from PubChem (CID 139922575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).