2-bromo-1-hydroxy-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile

C10H10BrN2O+ — CID 166728153

IUPAC2-bromo-1-hydroxy-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
SMILESN#Cc1cc2c([n+](O)c1Br)CCCC2
InChIInChI=1S/C10H10BrN2O/c11-10-8(6-12)5-7-3-1-2-4-9(7)13(10)14/h5,14H,1-4H2/q+1
InChIKeyZJFQTRJANGDIPE-UHFFFAOYSA-N
MW254.11 g/mol
LogP1.72
Rot. Bonds

About 2-bromo-1-hydroxy-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile

2-bromo-1-hydroxy-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile (PubChem CID 166728153) has the molecular formula C10H10BrN2O+ and a molecular weight of 254.11 g/mol. Its IUPAC name is 2-bromo-1-hydroxy-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-bromo-1-hydroxy-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
PubChem CID166728153
Molecular FormulaC10H10BrN2O+
Molecular Weight254.11 g/mol
Exact Mass253.00
IUPAC Name2-bromo-1-hydroxy-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
SMILESN#Cc1cc2c([n+](O)c1Br)CCCC2
InChIInChI=1S/C10H10BrN2O/c11-10-8(6-12)5-7-3-1-2-4-9(7)13(10)14/h5,14H,1-4H2/q+1
InChIKeyZJFQTRJANGDIPE-UHFFFAOYSA-N
XLogP1.72
TPSA47.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.11
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_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 2-bromo-1-hydroxy-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
The IUPAC name of 2-bromo-1-hydroxy-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile (CID 166728153) is 2-bromo-1-hydroxy-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-bromo-1-hydroxy-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
The canonical SMILES for 2-bromo-1-hydroxy-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile is N#Cc1cc2c([n+](O)c1Br)CCCC2.
What is the InChIKey of 2-bromo-1-hydroxy-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
The InChIKey is ZJFQTRJANGDIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN2O/c11-10-8(6-12)5-7-3-1-2-4-9(7)13(10)14/h5,14H,1-4H2/q+1.
What are the key properties of 2-bromo-1-hydroxy-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile?
2-bromo-1-hydroxy-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile has a molecular weight of 254.11 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-hydroxy-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile is sourced from PubChem (CID 166728153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).