methyl 8-(dichloromethyl)naphthalene-1-carboxylate

C13H10Cl2O2 — CID 163824016

IUPACmethyl 8-(dichloromethyl)naphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2cccc(C(Cl)Cl)c12
InChIInChI=1S/C13H10Cl2O2/c1-17-13(16)10-7-3-5-8-4-2-6-9(11(8)10)12(14)15/h2-7,12H,1H3
InChIKeyNXVRNSMOXAJASJ-UHFFFAOYSA-N
MW269.13 g/mol
LogP4.10
Rot. Bonds2

About methyl 8-(dichloromethyl)naphthalene-1-carboxylate

methyl 8-(dichloromethyl)naphthalene-1-carboxylate (PubChem CID 163824016) has the molecular formula C13H10Cl2O2 and a molecular weight of 269.13 g/mol. Its IUPAC name is methyl 8-(dichloromethyl)naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 8-(dichloromethyl)naphthalene-1-carboxylate
PubChem CID163824016
Molecular FormulaC13H10Cl2O2
Molecular Weight269.13 g/mol
Exact Mass268.01
IUPAC Namemethyl 8-(dichloromethyl)naphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2cccc(C(Cl)Cl)c12
InChIInChI=1S/C13H10Cl2O2/c1-17-13(16)10-7-3-5-8-4-2-6-9(11(8)10)12(14)15/h2-7,12H,1H3
InChIKeyNXVRNSMOXAJASJ-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-hydroxy-8-(2-hydroxy-8-methoxycarbonylnaphthalen-1-yl)naphthalene-1-carboxylate
CID 139815769
methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate
CID 174762965
methyl 2-[acetyloxy(chloro)methyl]benzoate
CID 140615653
bis(2-methoxycarbonylphenyl)methylsulfanium
CID 18471242
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 3-(2-amino-1-nitroso-2-oxoethyl)-2-methylbenzoate
CID 91532538
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 2-chloro-3-sulfanylbenzoate
CID 70148782

Frequently Asked Questions

What is the IUPAC name of methyl 8-(dichloromethyl)naphthalene-1-carboxylate?
The IUPAC name of methyl 8-(dichloromethyl)naphthalene-1-carboxylate (CID 163824016) is methyl 8-(dichloromethyl)naphthalene-1-carboxylate.
What is the SMILES notation for methyl 8-(dichloromethyl)naphthalene-1-carboxylate?
The canonical SMILES for methyl 8-(dichloromethyl)naphthalene-1-carboxylate is COC(=O)c1cccc2cccc(C(Cl)Cl)c12.
What is the InChIKey of methyl 8-(dichloromethyl)naphthalene-1-carboxylate?
The InChIKey is NXVRNSMOXAJASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O2/c1-17-13(16)10-7-3-5-8-4-2-6-9(11(8)10)12(14)15/h2-7,12H,1H3.
What are the key properties of methyl 8-(dichloromethyl)naphthalene-1-carboxylate?
methyl 8-(dichloromethyl)naphthalene-1-carboxylate has a molecular weight of 269.13 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(dichloromethyl)naphthalene-1-carboxylate is sourced from PubChem (CID 163824016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).