6-chloro-1-[(2R)-2-methylcyclopropyl]isoquinoline

C13H12ClN — CID 171731575

IUPAC6-chloro-1-[(2R)-2-methylcyclopropyl]isoquinoline
SMILESC[C@@H]1CC1c1nccc2cc(Cl)ccc12
InChIInChI=1S/C13H12ClN/c1-8-6-12(8)13-11-3-2-10(14)7-9(11)4-5-15-13/h2-5,7-8,12H,6H2,1H3/t8-,12?/m1/s1
InChIKeyQSPXFPPBVMQAQU-SZSXPDSJSA-N
MW217.70 g/mol
LogP4.01
Rot. Bonds1

About 6-chloro-1-[(2R)-2-methylcyclopropyl]isoquinoline

6-chloro-1-[(2R)-2-methylcyclopropyl]isoquinoline (PubChem CID 171731575) has the molecular formula C13H12ClN and a molecular weight of 217.70 g/mol. Its IUPAC name is 6-chloro-1-[(2R)-2-methylcyclopropyl]isoquinoline.

Molecular Properties

Compound Name6-chloro-1-[(2R)-2-methylcyclopropyl]isoquinoline
PubChem CID171731575
Molecular FormulaC13H12ClN
Molecular Weight217.70 g/mol
Exact Mass217.07
IUPAC Name6-chloro-1-[(2R)-2-methylcyclopropyl]isoquinoline
SMILESC[C@@H]1CC1c1nccc2cc(Cl)ccc12
InChIInChI=1S/C13H12ClN/c1-8-6-12(8)13-11-3-2-10(14)7-9(11)4-5-15-13/h2-5,7-8,12H,6H2,1H3/t8-,12?/m1/s1
InChIKeyQSPXFPPBVMQAQU-SZSXPDSJSA-N
XLogP4.01
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(2R)-2-methylcyclopropyl]isoquinoline?
The IUPAC name of 6-chloro-1-[(2R)-2-methylcyclopropyl]isoquinoline (CID 171731575) is 6-chloro-1-[(2R)-2-methylcyclopropyl]isoquinoline.
What is the SMILES notation for 6-chloro-1-[(2R)-2-methylcyclopropyl]isoquinoline?
The canonical SMILES for 6-chloro-1-[(2R)-2-methylcyclopropyl]isoquinoline is C[C@@H]1CC1c1nccc2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-1-[(2R)-2-methylcyclopropyl]isoquinoline?
The InChIKey is QSPXFPPBVMQAQU-SZSXPDSJSA-N. The full InChI is InChI=1S/C13H12ClN/c1-8-6-12(8)13-11-3-2-10(14)7-9(11)4-5-15-13/h2-5,7-8,12H,6H2,1H3/t8-,12?/m1/s1.
What are the key properties of 6-chloro-1-[(2R)-2-methylcyclopropyl]isoquinoline?
6-chloro-1-[(2R)-2-methylcyclopropyl]isoquinoline has a molecular weight of 217.70 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(2R)-2-methylcyclopropyl]isoquinoline is sourced from PubChem (CID 171731575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).