ethyl 1,4-dichloroisoquinoline-7-carboxylate

C12H9Cl2NO2 — CID 18698389

IUPACethyl 1,4-dichloroisoquinoline-7-carboxylate
SMILESCCOC(=O)c1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C12H9Cl2NO2/c1-2-17-12(16)7-3-4-8-9(5-7)11(14)15-6-10(8)13/h3-6H,2H2,1H3
InChIKeyOKKPNBJEAZBKDF-UHFFFAOYSA-N
MW270.12 g/mol
LogP3.72
Rot. Bonds2

About ethyl 1,4-dichloroisoquinoline-7-carboxylate

ethyl 1,4-dichloroisoquinoline-7-carboxylate (PubChem CID 18698389) has the molecular formula C12H9Cl2NO2 and a molecular weight of 270.12 g/mol. Its IUPAC name is ethyl 1,4-dichloroisoquinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-dichloroisoquinoline-7-carboxylate
PubChem CID18698389
Molecular FormulaC12H9Cl2NO2
Molecular Weight270.12 g/mol
Exact Mass269.00
IUPAC Nameethyl 1,4-dichloroisoquinoline-7-carboxylate
SMILESCCOC(=O)c1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C12H9Cl2NO2/c1-2-17-12(16)7-3-4-8-9(5-7)11(14)15-6-10(8)13/h3-6H,2H2,1H3
InChIKeyOKKPNBJEAZBKDF-UHFFFAOYSA-N
XLogP3.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-chloroquinazoline-7-carboxylate
CID 71743581
(1,4-dichloroisoquinoline-7-carbonyl)chloranium
CID 142075203
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016
ethyl 6-chloro-5-formylpyridine-3-carboxylate
CID 150533511
ethyl 3-chloro-2H-indazole-6-carboxylate
CID 131699852
ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate
CID 90101722
ethyl 4-amino-3-(3,4-dichlorophenoxy)benzoate
CID 82775766
diethyl 4-(dimethylamino)quinoline-3,7-dicarboxylate
CID 43839933
ethyl 4-acetyl-3-chlorobenzoate
CID 163253641
diethyl 4-aminoquinoline-3,6-dicarboxylate
CID 17028175
methyl 4-chloro-1-(2,3-difluoro-6-methylphenyl)isoquinoline-7-carboxylate
CID 67961581
ethyl 3-chloro-4-propanoylbenzoate
CID 134642129

Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-dichloroisoquinoline-7-carboxylate?
The IUPAC name of ethyl 1,4-dichloroisoquinoline-7-carboxylate (CID 18698389) is ethyl 1,4-dichloroisoquinoline-7-carboxylate.
What is the SMILES notation for ethyl 1,4-dichloroisoquinoline-7-carboxylate?
The canonical SMILES for ethyl 1,4-dichloroisoquinoline-7-carboxylate is CCOC(=O)c1ccc2c(Cl)cnc(Cl)c2c1.
What is the InChIKey of ethyl 1,4-dichloroisoquinoline-7-carboxylate?
The InChIKey is OKKPNBJEAZBKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO2/c1-2-17-12(16)7-3-4-8-9(5-7)11(14)15-6-10(8)13/h3-6H,2H2,1H3.
What are the key properties of ethyl 1,4-dichloroisoquinoline-7-carboxylate?
ethyl 1,4-dichloroisoquinoline-7-carboxylate has a molecular weight of 270.12 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-dichloroisoquinoline-7-carboxylate is sourced from PubChem (CID 18698389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).