ethyl (1S)-2-(6-chloroisoquinolin-1-yl)cyclopropane-1-carboxylate

C15H14ClNO2 — CID 171099252

IUPACethyl (1S)-2-(6-chloroisoquinolin-1-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC1c1nccc2cc(Cl)ccc12
InChIInChI=1S/C15H14ClNO2/c1-2-19-15(18)13-8-12(13)14-11-4-3-10(16)7-9(11)5-6-17-14/h3-7,12-13H,2,8H2,1H3/t12?,13-/m0/s1
InChIKeyKBZSBFADVCYLKK-ABLWVSNPSA-N
MW275.74 g/mol
LogP3.55
Rot. Bonds3

About ethyl (1S)-2-(6-chloroisoquinolin-1-yl)cyclopropane-1-carboxylate

ethyl (1S)-2-(6-chloroisoquinolin-1-yl)cyclopropane-1-carboxylate (PubChem CID 171099252) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is ethyl (1S)-2-(6-chloroisoquinolin-1-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-2-(6-chloroisoquinolin-1-yl)cyclopropane-1-carboxylate
PubChem CID171099252
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Nameethyl (1S)-2-(6-chloroisoquinolin-1-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC1c1nccc2cc(Cl)ccc12
InChIInChI=1S/C15H14ClNO2/c1-2-19-15(18)13-8-12(13)14-11-4-3-10(16)7-9(11)5-6-17-14/h3-7,12-13H,2,8H2,1H3/t12?,13-/m0/s1
InChIKeyKBZSBFADVCYLKK-ABLWVSNPSA-N
XLogP3.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1S)-2-(6-chloroisoquinolin-1-yl)cyclopropane-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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-2-(6-chloroisoquinolin-1-yl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1S)-2-(6-chloroisoquinolin-1-yl)cyclopropane-1-carboxylate (CID 171099252) is ethyl (1S)-2-(6-chloroisoquinolin-1-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-2-(6-chloroisoquinolin-1-yl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1S)-2-(6-chloroisoquinolin-1-yl)cyclopropane-1-carboxylate is CCOC(=O)[C@H]1CC1c1nccc2cc(Cl)ccc12.
What is the InChIKey of ethyl (1S)-2-(6-chloroisoquinolin-1-yl)cyclopropane-1-carboxylate?
The InChIKey is KBZSBFADVCYLKK-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H14ClNO2/c1-2-19-15(18)13-8-12(13)14-11-4-3-10(16)7-9(11)5-6-17-14/h3-7,12-13H,2,8H2,1H3/t12?,13-/m0/s1.
What are the key properties of ethyl (1S)-2-(6-chloroisoquinolin-1-yl)cyclopropane-1-carboxylate?
ethyl (1S)-2-(6-chloroisoquinolin-1-yl)cyclopropane-1-carboxylate has a molecular weight of 275.74 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-2-(6-chloroisoquinolin-1-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 171099252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).