methyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate

C17H11Cl2NO2 — CID 67960992

IUPACmethyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2ccnc(-c3cccc(Cl)c3Cl)c2c1
InChIInChI=1S/C17H11Cl2NO2/c1-22-17(21)11-6-5-10-7-8-20-16(13(10)9-11)12-3-2-4-14(18)15(12)19/h2-9H,1H3
InChIKeyUYSJKZLQORMZOA-UHFFFAOYSA-N
MW332.19 g/mol
LogP5.00
Rot. Bonds2

About methyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate

methyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate (PubChem CID 67960992) has the molecular formula C17H11Cl2NO2 and a molecular weight of 332.19 g/mol. Its IUPAC name is methyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate
PubChem CID67960992
Molecular FormulaC17H11Cl2NO2
Molecular Weight332.19 g/mol
Exact Mass331.02
IUPAC Namemethyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2ccnc(-c3cccc(Cl)c3Cl)c2c1
InChIInChI=1S/C17H11Cl2NO2/c1-22-17(21)11-6-5-10-7-8-20-16(13(10)9-11)12-3-2-4-14(18)15(12)19/h2-9H,1H3
InChIKeyUYSJKZLQORMZOA-UHFFFAOYSA-N
XLogP5.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 8-(3-chloro-2-pyridinyl)naphthalene-2-carboxylate
CID 58553621
methyl 8-chloronaphthalene-2-carboxylate
CID 90487849
methyl 8-(3-chloro-2-fluorophenyl)naphthalene-2-carboxylate
CID 58553414
methyl 8-(5-chloro-2-fluoro-3-pyridinyl)naphthalene-2-carboxylate
CID 58553365
methyl 4-[[2-(2,3-dichlorophenyl)imidazol-1-yl]methyl]benzoate
CID 82561375
methyl 4-(2-chloro-6-fluorophenyl)quinoline-6-carboxylate
CID 67960959
methyl 8-(2-chlorophenyl)-7-isocyanonaphthalene-2-carboxylate
CID 88553970
methyl 8-(2-fluoro-3-methoxyphenyl)naphthalene-2-carboxylate
CID 58553524
1-(2-chloro-6-fluorophenyl)isoquinoline-7-carboxylic acid
CID 67960989
methyl 8-(6-methoxy-3-pyridinyl)naphthalene-2-carboxylate
CID 58553628
8-(2,3-dichlorophenyl)naphthalene-2-carboxylic acid
CID 58553759
methyl 2-(2,3,4-trichlorophenyl)pyridine-4-carboxylate
CID 134636687

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate?
The IUPAC name of methyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate (CID 67960992) is methyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate.
What is the SMILES notation for methyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate?
The canonical SMILES for methyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate is COC(=O)c1ccc2ccnc(-c3cccc(Cl)c3Cl)c2c1.
What is the InChIKey of methyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate?
The InChIKey is UYSJKZLQORMZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO2/c1-22-17(21)11-6-5-10-7-8-20-16(13(10)9-11)12-3-2-4-14(18)15(12)19/h2-9H,1H3.
What are the key properties of methyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate?
methyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate has a molecular weight of 332.19 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,3-dichlorophenyl)isoquinoline-7-carboxylate is sourced from PubChem (CID 67960992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).