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

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Related Compounds

ethyl (1S)-2-isoquinolin-1-ylcyclopropane-1-carboxylate
CID 90221399
6-chloro-1-[(2R)-2-methylcyclopropyl]isoquinoline
CID 171731575
[(1R,2S)-2-(6-chloroisoquinolin-1-yl)cyclopropyl]methanol
CID 171099274
ethyl 2-(6-chloro-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate
CID 135377555
trans-ethyl (1S,2S)-2-(4-amino-2-pyridinyl)cyclopropane-1-carboxylate
CID 129268949
ethyl (1S)-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxylate
CID 171735423
trans-ethyl (1R,2R)-2-(2-fluoro-4-pyridinyl)cyclopropane-1-carboxylate
CID 90220502
trans-ethyl (1S,2S)-2-(3-cyanopyrazin-2-yl)cyclopropane-1-carboxylate
CID 167375374
trans-ethyl (1R,2R)-2-pyridin-2-ylcyclopropane-1-carboxylate
CID 66837013
2-(7-methoxyisoquinolin-1-yl)cyclopropane-1-carboxylic acid
CID 116995318
ethyl 2-(5-chloropyrazin-2-yl)cyclopropane-1-carboxylate
CID 135262621
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840

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).