1-hydroxy-7-methyl-3,4,5,6,7,8-hexahydroquinolin-1-ium-3-carbonitrile

C11H15N2O+ — CID 164586966

IUPAC1-hydroxy-7-methyl-3,4,5,6,7,8-hexahydroquinolin-1-ium-3-carbonitrile
SMILESCC1CCC2=C(C1)[N+](O)=CC(C#N)C2
InChIInChI=1S/C11H15N2O/c1-8-2-3-10-5-9(6-12)7-13(14)11(10)4-8/h7-9,14H,2-5H2,1H3/q+1
InChIKeyNBFRJHSPQMQLOW-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.08
Rot. Bonds

About 1-hydroxy-7-methyl-3,4,5,6,7,8-hexahydroquinolin-1-ium-3-carbonitrile

1-hydroxy-7-methyl-3,4,5,6,7,8-hexahydroquinolin-1-ium-3-carbonitrile (PubChem CID 164586966) has the molecular formula C11H15N2O+ and a molecular weight of 191.25 g/mol. Its IUPAC name is 1-hydroxy-7-methyl-3,4,5,6,7,8-hexahydroquinolin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name1-hydroxy-7-methyl-3,4,5,6,7,8-hexahydroquinolin-1-ium-3-carbonitrile
PubChem CID164586966
Molecular FormulaC11H15N2O+
Molecular Weight191.25 g/mol
Exact Mass191.12
IUPAC Name1-hydroxy-7-methyl-3,4,5,6,7,8-hexahydroquinolin-1-ium-3-carbonitrile
SMILESCC1CCC2=C(C1)[N+](O)=CC(C#N)C2
InChIInChI=1S/C11H15N2O/c1-8-2-3-10-5-9(6-12)7-13(14)11(10)4-8/h7-9,14H,2-5H2,1H3/q+1
InChIKeyNBFRJHSPQMQLOW-UHFFFAOYSA-N
XLogP2.08
TPSA47.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-hydroxy-7-methyl-3,4,5,6,7,8-hexahydroquinolin-1-ium-3-carbonitrile 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 1-hydroxy-7-methyl-3,4,5,6,7,8-hexahydroquinolin-1-ium-3-carbonitrile?
The IUPAC name of 1-hydroxy-7-methyl-3,4,5,6,7,8-hexahydroquinolin-1-ium-3-carbonitrile (CID 164586966) is 1-hydroxy-7-methyl-3,4,5,6,7,8-hexahydroquinolin-1-ium-3-carbonitrile.
What is the SMILES notation for 1-hydroxy-7-methyl-3,4,5,6,7,8-hexahydroquinolin-1-ium-3-carbonitrile?
The canonical SMILES for 1-hydroxy-7-methyl-3,4,5,6,7,8-hexahydroquinolin-1-ium-3-carbonitrile is CC1CCC2=C(C1)[N+](O)=CC(C#N)C2.
What is the InChIKey of 1-hydroxy-7-methyl-3,4,5,6,7,8-hexahydroquinolin-1-ium-3-carbonitrile?
The InChIKey is NBFRJHSPQMQLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O/c1-8-2-3-10-5-9(6-12)7-13(14)11(10)4-8/h7-9,14H,2-5H2,1H3/q+1.
What are the key properties of 1-hydroxy-7-methyl-3,4,5,6,7,8-hexahydroquinolin-1-ium-3-carbonitrile?
1-hydroxy-7-methyl-3,4,5,6,7,8-hexahydroquinolin-1-ium-3-carbonitrile has a molecular weight of 191.25 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-7-methyl-3,4,5,6,7,8-hexahydroquinolin-1-ium-3-carbonitrile is sourced from PubChem (CID 164586966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).