methyl 8-bromo-3-chloronaphthalene-1-carboxylate

C12H8BrClO2 — CID 154726007

IUPACmethyl 8-bromo-3-chloronaphthalene-1-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2cccc(Br)c12
InChIInChI=1S/C12H8BrClO2/c1-16-12(15)9-6-8(14)5-7-3-2-4-10(13)11(7)9/h2-6H,1H3
InChIKeyGRNDDYZWJCNKIL-UHFFFAOYSA-N
MW299.55 g/mol
LogP4.04
Rot. Bonds1

About methyl 8-bromo-3-chloronaphthalene-1-carboxylate

methyl 8-bromo-3-chloronaphthalene-1-carboxylate (PubChem CID 154726007) has the molecular formula C12H8BrClO2 and a molecular weight of 299.55 g/mol. Its IUPAC name is methyl 8-bromo-3-chloronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-3-chloronaphthalene-1-carboxylate
PubChem CID154726007
Molecular FormulaC12H8BrClO2
Molecular Weight299.55 g/mol
Exact Mass297.94
IUPAC Namemethyl 8-bromo-3-chloronaphthalene-1-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2cccc(Br)c12
InChIInChI=1S/C12H8BrClO2/c1-16-12(15)9-6-8(14)5-7-3-2-4-10(13)11(7)9/h2-6H,1H3
InChIKeyGRNDDYZWJCNKIL-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.55
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 8-bromo-3-chloronaphthalene-1-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 8-bromo-3-iodonaphthalene-1-carboxylate
CID 154727057
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
methyl 3-bromo-5-chloro-2-hydroxybenzoate
CID 53419622
methyl 3-aminonaphthalene-1-carboxylate;methyl 3-chloronaphthalene-1-carboxylate
CID 159342041
methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate
CID 171024307
methyl 2-(3-bromo-5-chlorophenyl)benzoate
CID 142754386
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842270
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate
CID 157480284
methyl 5-chloro-2-hydroxy-3-methylbenzoate;methyl 2-hydroxy-3-methylbenzoate
CID 160734201
methyl 8-(dichloromethyl)naphthalene-1-carboxylate
CID 163824016

Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-3-chloronaphthalene-1-carboxylate?
The IUPAC name of methyl 8-bromo-3-chloronaphthalene-1-carboxylate (CID 154726007) is methyl 8-bromo-3-chloronaphthalene-1-carboxylate.
What is the SMILES notation for methyl 8-bromo-3-chloronaphthalene-1-carboxylate?
The canonical SMILES for methyl 8-bromo-3-chloronaphthalene-1-carboxylate is COC(=O)c1cc(Cl)cc2cccc(Br)c12.
What is the InChIKey of methyl 8-bromo-3-chloronaphthalene-1-carboxylate?
The InChIKey is GRNDDYZWJCNKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClO2/c1-16-12(15)9-6-8(14)5-7-3-2-4-10(13)11(7)9/h2-6H,1H3.
What are the key properties of methyl 8-bromo-3-chloronaphthalene-1-carboxylate?
methyl 8-bromo-3-chloronaphthalene-1-carboxylate has a molecular weight of 299.55 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-3-chloronaphthalene-1-carboxylate is sourced from PubChem (CID 154726007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).