2-(4-methylcinnolin-2-ium-2-yl)ethanol bromide

C11H13BrN2O — CID 163634905

IUPAC2-(4-methylcinnolin-2-ium-2-yl)ethanol bromide
SMILESCc1c[n+](CCO)nc2ccccc12.[Br-]
InChIInChI=1S/C11H13N2O.BrH/c1-9-8-13(6-7-14)12-11-5-3-2-4-10(9)11;/h2-5,8,14H,6-7H2,1H3;1H/q+1;/p-1
InChIKeyGGQAHGQTPUFAPO-UHFFFAOYSA-M
MW269.14 g/mol
LogP-2.17
Rot. Bonds2

About 2-(4-methylcinnolin-2-ium-2-yl)ethanol bromide

2-(4-methylcinnolin-2-ium-2-yl)ethanol bromide (PubChem CID 163634905) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 2-(4-methylcinnolin-2-ium-2-yl)ethanol bromide.

Molecular Properties

Compound Name2-(4-methylcinnolin-2-ium-2-yl)ethanol bromide
PubChem CID163634905
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name2-(4-methylcinnolin-2-ium-2-yl)ethanol bromide
SMILESCc1c[n+](CCO)nc2ccccc12.[Br-]
InChIInChI=1S/C11H13N2O.BrH/c1-9-8-13(6-7-14)12-11-5-3-2-4-10(9)11;/h2-5,8,14H,6-7H2,1H3;1H/q+1;/p-1
InChIKeyGGQAHGQTPUFAPO-UHFFFAOYSA-M
XLogP-2.17
TPSA37.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 5-2.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-methylcinnolin-2-ium-2-yl)ethanol bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trihydroxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphanium
CID 175160682
2-(carboxymethyl)cinnolin-2-ium-4-carboxylic acid
CID 154679294
2-butyl-N-methylsulfonylcinnolin-2-ium-4-carboximidate
CID 165107853
2-(3-methylpyridin-1-ium-1-yl)ethanol bromide
CID 13163135
ethane;4-methylquinoline
CID 90853056
argon;4-methylquinoline
CID 175059803
4-methylquinoline-2-sulfonic acid
CID 119081997
ethane;2-ethoxy-4-methylquinoline
CID 142037221
iodomethane;4-methylquinoline
CID 161278358
1-methylbenzo[c]cinnoline
CID 135059712
2-methoxy-1-(4-methylquinolin-2-yl)ethanone
CID 114754716
O-(4-methylquinolin-2-yl)hydroxylamine
CID 121366650

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcinnolin-2-ium-2-yl)ethanol bromide?
The IUPAC name of 2-(4-methylcinnolin-2-ium-2-yl)ethanol bromide (CID 163634905) is 2-(4-methylcinnolin-2-ium-2-yl)ethanol bromide.
What is the SMILES notation for 2-(4-methylcinnolin-2-ium-2-yl)ethanol bromide?
The canonical SMILES for 2-(4-methylcinnolin-2-ium-2-yl)ethanol bromide is Cc1c[n+](CCO)nc2ccccc12.[Br-].
What is the InChIKey of 2-(4-methylcinnolin-2-ium-2-yl)ethanol bromide?
The InChIKey is GGQAHGQTPUFAPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13N2O.BrH/c1-9-8-13(6-7-14)12-11-5-3-2-4-10(9)11;/h2-5,8,14H,6-7H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(4-methylcinnolin-2-ium-2-yl)ethanol bromide?
2-(4-methylcinnolin-2-ium-2-yl)ethanol bromide has a molecular weight of 269.14 g/mol, XLogP of -2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcinnolin-2-ium-2-yl)ethanol bromide is sourced from PubChem (CID 163634905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).