ethane;methyl 3-iodonaphthalene-2-carboxylate

C16H21IO2 — CID 91057809

IUPACethane;methyl 3-iodonaphthalene-2-carboxylate
SMILESCC.CC.COC(=O)c1cc2ccccc2cc1I
InChIInChI=1S/C12H9IO2.2C2H6/c1-15-12(14)10-6-8-4-2-3-5-9(8)7-11(10)13;2*1-2/h2-7H,1H3;2*1-2H3
InChIKeyQZKZLHRJZBQPCA-UHFFFAOYSA-N
MW372.25 g/mol
LogP5.28
Rot. Bonds1

About ethane;methyl 3-iodonaphthalene-2-carboxylate

ethane;methyl 3-iodonaphthalene-2-carboxylate (PubChem CID 91057809) has the molecular formula C16H21IO2 and a molecular weight of 372.25 g/mol. Its IUPAC name is ethane;methyl 3-iodonaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-iodonaphthalene-2-carboxylate
PubChem CID91057809
Molecular FormulaC16H21IO2
Molecular Weight372.25 g/mol
Exact Mass372.06
IUPAC Nameethane;methyl 3-iodonaphthalene-2-carboxylate
SMILESCC.CC.COC(=O)c1cc2ccccc2cc1I
InChIInChI=1S/C12H9IO2.2C2H6/c1-15-12(14)10-6-8-4-2-3-5-9(8)7-11(10)13;2*1-2/h2-7H,1H3;2*1-2H3
InChIKeyQZKZLHRJZBQPCA-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.25
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-N-methylnaphthalene-2-carboxamide
CID 133056320
3-iodonaphthalene-2-carboxylic acid
CID 11460714
methyl 3-tert-butylnaphthalene-2-carboxylate
CID 58452214
methyl 3-hydroxy-4-iodonaphthalene-2-carboxylate
CID 139922575
3-iodonaphthalene-2-carboxamide
CID 133060342
ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 91551457
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
ethane;methyl naphthalene-2-carboxylate
CID 143895262
dimethyl 2-amino-5-iodobenzene-1,4-dicarboxylate
CID 156788042
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 3-hydroxy-4-(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 10905491
dimethyl 1-hydroxynaphthalene-2,3-dicarboxylate
CID 2752722

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-iodonaphthalene-2-carboxylate?
The IUPAC name of ethane;methyl 3-iodonaphthalene-2-carboxylate (CID 91057809) is ethane;methyl 3-iodonaphthalene-2-carboxylate.
What is the SMILES notation for ethane;methyl 3-iodonaphthalene-2-carboxylate?
The canonical SMILES for ethane;methyl 3-iodonaphthalene-2-carboxylate is CC.CC.COC(=O)c1cc2ccccc2cc1I.
What is the InChIKey of ethane;methyl 3-iodonaphthalene-2-carboxylate?
The InChIKey is QZKZLHRJZBQPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IO2.2C2H6/c1-15-12(14)10-6-8-4-2-3-5-9(8)7-11(10)13;2*1-2/h2-7H,1H3;2*1-2H3.
What are the key properties of ethane;methyl 3-iodonaphthalene-2-carboxylate?
ethane;methyl 3-iodonaphthalene-2-carboxylate has a molecular weight of 372.25 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-iodonaphthalene-2-carboxylate is sourced from PubChem (CID 91057809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).