1-(1,8-dichloroisoquinolin-3-yl)ethyl carbamate

C12H10Cl2N2O2 — CID 174702666

IUPAC1-(1,8-dichloroisoquinolin-3-yl)ethyl carbamate
SMILESCC(OC(N)=O)c1cc2cccc(Cl)c2c(Cl)n1
InChIInChI=1S/C12H10Cl2N2O2/c1-6(18-12(15)17)9-5-7-3-2-4-8(13)10(7)11(14)16-9/h2-6H,1H3,(H2,15,17)
InChIKeyYPMBOXSHXGZCLW-UHFFFAOYSA-N
MW285.13 g/mol
LogP3.70
Rot. Bonds2

About 1-(1,8-dichloroisoquinolin-3-yl)ethyl carbamate

1-(1,8-dichloroisoquinolin-3-yl)ethyl carbamate (PubChem CID 174702666) has the molecular formula C12H10Cl2N2O2 and a molecular weight of 285.13 g/mol. Its IUPAC name is 1-(1,8-dichloroisoquinolin-3-yl)ethyl carbamate.

Molecular Properties

Compound Name1-(1,8-dichloroisoquinolin-3-yl)ethyl carbamate
PubChem CID174702666
Molecular FormulaC12H10Cl2N2O2
Molecular Weight285.13 g/mol
Exact Mass284.01
IUPAC Name1-(1,8-dichloroisoquinolin-3-yl)ethyl carbamate
SMILESCC(OC(N)=O)c1cc2cccc(Cl)c2c(Cl)n1
InChIInChI=1S/C12H10Cl2N2O2/c1-6(18-12(15)17)9-5-7-3-2-4-8(13)10(7)11(14)16-9/h2-6H,1H3,(H2,15,17)
InChIKeyYPMBOXSHXGZCLW-UHFFFAOYSA-N
XLogP3.70
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,8-dichloroisoquinolin-3-yl)ethyl carbamate?
The IUPAC name of 1-(1,8-dichloroisoquinolin-3-yl)ethyl carbamate (CID 174702666) is 1-(1,8-dichloroisoquinolin-3-yl)ethyl carbamate.
What is the SMILES notation for 1-(1,8-dichloroisoquinolin-3-yl)ethyl carbamate?
The canonical SMILES for 1-(1,8-dichloroisoquinolin-3-yl)ethyl carbamate is CC(OC(N)=O)c1cc2cccc(Cl)c2c(Cl)n1.
What is the InChIKey of 1-(1,8-dichloroisoquinolin-3-yl)ethyl carbamate?
The InChIKey is YPMBOXSHXGZCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2/c1-6(18-12(15)17)9-5-7-3-2-4-8(13)10(7)11(14)16-9/h2-6H,1H3,(H2,15,17).
What are the key properties of 1-(1,8-dichloroisoquinolin-3-yl)ethyl carbamate?
1-(1,8-dichloroisoquinolin-3-yl)ethyl carbamate has a molecular weight of 285.13 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,8-dichloroisoquinolin-3-yl)ethyl carbamate is sourced from PubChem (CID 174702666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).