1-chloro-7-hydroxy-2-propylisoquinolin-2-ium-6-carbonitrile

C13H12ClN2O+ — CID 169212822

IUPAC1-chloro-7-hydroxy-2-propylisoquinolin-2-ium-6-carbonitrile
SMILESCCC[n+]1ccc2cc(C#N)c(O)cc2c1Cl
InChIInChI=1S/C13H11ClN2O/c1-2-4-16-5-3-9-6-10(8-15)12(17)7-11(9)13(16)14/h3,5-7H,2,4H2,1H3/p+1
InChIKeyCXUVOTUQHCPILV-UHFFFAOYSA-O
MW247.71 g/mol
LogP2.77
Rot. Bonds2

About 1-chloro-7-hydroxy-2-propylisoquinolin-2-ium-6-carbonitrile

1-chloro-7-hydroxy-2-propylisoquinolin-2-ium-6-carbonitrile (PubChem CID 169212822) has the molecular formula C13H12ClN2O+ and a molecular weight of 247.71 g/mol. Its IUPAC name is 1-chloro-7-hydroxy-2-propylisoquinolin-2-ium-6-carbonitrile.

Molecular Properties

Compound Name1-chloro-7-hydroxy-2-propylisoquinolin-2-ium-6-carbonitrile
PubChem CID169212822
Molecular FormulaC13H12ClN2O+
Molecular Weight247.71 g/mol
Exact Mass247.06
IUPAC Name1-chloro-7-hydroxy-2-propylisoquinolin-2-ium-6-carbonitrile
SMILESCCC[n+]1ccc2cc(C#N)c(O)cc2c1Cl
InChIInChI=1S/C13H11ClN2O/c1-2-4-16-5-3-9-6-10(8-15)12(17)7-11(9)13(16)14/h3,5-7H,2,4H2,1H3/p+1
InChIKeyCXUVOTUQHCPILV-UHFFFAOYSA-O
XLogP2.77
TPSA47.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.71
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-hydroxy-2-propylisoquinolin-2-ium-6-carbonitrile?
The IUPAC name of 1-chloro-7-hydroxy-2-propylisoquinolin-2-ium-6-carbonitrile (CID 169212822) is 1-chloro-7-hydroxy-2-propylisoquinolin-2-ium-6-carbonitrile.
What is the SMILES notation for 1-chloro-7-hydroxy-2-propylisoquinolin-2-ium-6-carbonitrile?
The canonical SMILES for 1-chloro-7-hydroxy-2-propylisoquinolin-2-ium-6-carbonitrile is CCC[n+]1ccc2cc(C#N)c(O)cc2c1Cl.
What is the InChIKey of 1-chloro-7-hydroxy-2-propylisoquinolin-2-ium-6-carbonitrile?
The InChIKey is CXUVOTUQHCPILV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H11ClN2O/c1-2-4-16-5-3-9-6-10(8-15)12(17)7-11(9)13(16)14/h3,5-7H,2,4H2,1H3/p+1.
What are the key properties of 1-chloro-7-hydroxy-2-propylisoquinolin-2-ium-6-carbonitrile?
1-chloro-7-hydroxy-2-propylisoquinolin-2-ium-6-carbonitrile has a molecular weight of 247.71 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-hydroxy-2-propylisoquinolin-2-ium-6-carbonitrile is sourced from PubChem (CID 169212822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).