methyl naphthalene-1-carboxylate;dihydrochloride

C12H12Cl2O2 — CID 141115110

IUPACmethyl naphthalene-1-carboxylate;dihydrochloride
SMILESCOC(=O)c1cccc2ccccc12.Cl.Cl
InChIInChI=1S/C12H10O2.2ClH/c1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)11;;/h2-8H,1H3;2*1H
InChIKeyKWOWCKLIYJCDTE-UHFFFAOYSA-N
MW259.13 g/mol
LogP3.47
Rot. Bonds1

About methyl naphthalene-1-carboxylate;dihydrochloride

methyl naphthalene-1-carboxylate;dihydrochloride (PubChem CID 141115110) has the molecular formula C12H12Cl2O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is methyl naphthalene-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl naphthalene-1-carboxylate;dihydrochloride
PubChem CID141115110
Molecular FormulaC12H12Cl2O2
Molecular Weight259.13 g/mol
Exact Mass258.02
IUPAC Namemethyl naphthalene-1-carboxylate;dihydrochloride
SMILESCOC(=O)c1cccc2ccccc12.Cl.Cl
InChIInChI=1S/C12H10O2.2ClH/c1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)11;;/h2-8H,1H3;2*1H
InChIKeyKWOWCKLIYJCDTE-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
(2-methoxycarbonyl-6-propanoylphenyl) naphthalene-1-carboxylate
CID 19972770
dimethyl naphthalene-1,6-dicarboxylate
CID 11459190
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
bromo naphthalene-1-carboxylate
CID 68796403
methyl 2H-isoindole-4-carboxylate
CID 71773027
methyl 1-methylnaphthalene-2-carboxylate
CID 13491498
methyl 1-acetyloxynaphthalene-2-carboxylate
CID 131865664
magnesium;hydride;naphthalene-1-carboperoxoic acid
CID 175368397
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
1-hydroxyethyl naphthalene-1-carboxylate
CID 70181591
methyl 1-aminonaphthalene-2-carboxylate
CID 18006268

Frequently Asked Questions

What is the IUPAC name of methyl naphthalene-1-carboxylate;dihydrochloride?
The IUPAC name of methyl naphthalene-1-carboxylate;dihydrochloride (CID 141115110) is methyl naphthalene-1-carboxylate;dihydrochloride.
What is the SMILES notation for methyl naphthalene-1-carboxylate;dihydrochloride?
The canonical SMILES for methyl naphthalene-1-carboxylate;dihydrochloride is COC(=O)c1cccc2ccccc12.Cl.Cl.
What is the InChIKey of methyl naphthalene-1-carboxylate;dihydrochloride?
The InChIKey is KWOWCKLIYJCDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2.2ClH/c1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)11;;/h2-8H,1H3;2*1H.
What are the key properties of methyl naphthalene-1-carboxylate;dihydrochloride?
methyl naphthalene-1-carboxylate;dihydrochloride has a molecular weight of 259.13 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl naphthalene-1-carboxylate;dihydrochloride is sourced from PubChem (CID 141115110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).