methyl 4-chloro-7,8-dimethylnaphthalene-2-carboxylate

C14H13ClO2 — CID 90487780

IUPACmethyl 4-chloro-7,8-dimethylnaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c2ccc(C)c(C)c2c1
InChIInChI=1S/C14H13ClO2/c1-8-4-5-11-12(9(8)2)6-10(7-13(11)15)14(16)17-3/h4-7H,1-3H3
InChIKeyKMHTXGJKZCPNBB-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.90
Rot. Bonds1

About methyl 4-chloro-7,8-dimethylnaphthalene-2-carboxylate

methyl 4-chloro-7,8-dimethylnaphthalene-2-carboxylate (PubChem CID 90487780) has the molecular formula C14H13ClO2 and a molecular weight of 248.71 g/mol. Its IUPAC name is methyl 4-chloro-7,8-dimethylnaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-7,8-dimethylnaphthalene-2-carboxylate
PubChem CID90487780
Molecular FormulaC14H13ClO2
Molecular Weight248.71 g/mol
Exact Mass248.06
IUPAC Namemethyl 4-chloro-7,8-dimethylnaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c2ccc(C)c(C)c2c1
InChIInChI=1S/C14H13ClO2/c1-8-4-5-11-12(9(8)2)6-10(7-13(11)15)14(16)17-3/h4-7H,1-3H3
InChIKeyKMHTXGJKZCPNBB-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-chloro-5-hydroxy-4-methylbenzoate
CID 10241910
methyl 8-hydroxy-5-methylnaphthalene-2-carboxylate
CID 177113788
methyl 4-chloro-6-fluoronaphthalene-2-carboxylate
CID 90487890
methyl 3-chloro-4-methylquinoline-6-carboxylate
CID 67961110
methyl 8-chloronaphthalene-2-carboxylate
CID 90487849
methyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate
CID 67961581
methyl 4-tert-butyl-3,5-dichlorobenzoate
CID 175520763
methyl 1-chloro-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 69163310
5-hydroxy-7-methoxycarbonyl-8-methylnaphthalene-2-carboxylic acid
CID 154279183
methyl 3-amino-5-chloro-4-(trifluoromethoxy)benzoate
CID 134645550
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate
CID 10409472

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-7,8-dimethylnaphthalene-2-carboxylate?
The IUPAC name of methyl 4-chloro-7,8-dimethylnaphthalene-2-carboxylate (CID 90487780) is methyl 4-chloro-7,8-dimethylnaphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-7,8-dimethylnaphthalene-2-carboxylate?
The canonical SMILES for methyl 4-chloro-7,8-dimethylnaphthalene-2-carboxylate is COC(=O)c1cc(Cl)c2ccc(C)c(C)c2c1.
What is the InChIKey of methyl 4-chloro-7,8-dimethylnaphthalene-2-carboxylate?
The InChIKey is KMHTXGJKZCPNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO2/c1-8-4-5-11-12(9(8)2)6-10(7-13(11)15)14(16)17-3/h4-7H,1-3H3.
What are the key properties of methyl 4-chloro-7,8-dimethylnaphthalene-2-carboxylate?
methyl 4-chloro-7,8-dimethylnaphthalene-2-carboxylate has a molecular weight of 248.71 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-7,8-dimethylnaphthalene-2-carboxylate is sourced from PubChem (CID 90487780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).