6-methoxy-1-oxidoquinolin-1-ium;dihydrate

C10H13NO4 — CID 2724229

IUPAC6-methoxy-1-oxidoquinolin-1-ium;dihydrate
SMILESCOc1ccc2c(ccc[n+]2[O-])c1.O.O
InChIInChI=1S/C10H9NO2.2H2O/c1-13-9-4-5-10-8(7-9)3-2-6-11(10)12;;/h2-7H,1H3;2*1H2
InChIKeyFMHRKHQSELOMQN-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.17
Rot. Bonds1

About 6-methoxy-1-oxidoquinolin-1-ium;dihydrate

6-methoxy-1-oxidoquinolin-1-ium;dihydrate (PubChem CID 2724229) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 6-methoxy-1-oxidoquinolin-1-ium;dihydrate.

Molecular Properties

Compound Name6-methoxy-1-oxidoquinolin-1-ium;dihydrate
PubChem CID2724229
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name6-methoxy-1-oxidoquinolin-1-ium;dihydrate
SMILESCOc1ccc2c(ccc[n+]2[O-])c1.O.O
InChIInChI=1S/C10H9NO2.2H2O/c1-13-9-4-5-10-8(7-9)3-2-6-11(10)12;;/h2-7H,1H3;2*1H2
InChIKeyFMHRKHQSELOMQN-UHFFFAOYSA-N
XLogP-0.17
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-methoxyquinoline;6-methoxy-1-oxidoquinolin-1-ium;6-methoxyquinolin-2-amine
CID 159509488
6-methoxy-1-propylquinolin-1-ium
CID 782024
8-(6-methoxyquinolin-1-ium-1-yl)octanoate;hydrobromide
CID 171374528
[2-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]boronic acid
CID 59303580
1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone
CID 3929489
6-methoxy-1,2-dimethylquinolin-1-ium
CID 785074
7-methoxy-3-(4-methoxyphenyl)-2-oxidoisoquinolin-2-ium
CID 70141686
1,3-dimethoxybenzene;1,4-dimethoxybenzene
CID 91359455
2-[4-[(6-methoxyquinolin-1-ium-1-yl)methyl]phenyl]benzonitrile
CID 75493303
1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide
CID 45053839
2-cyclohexyl-6-methoxy-1-oxidoquinolin-1-ium
CID 102034593
2-methoxy-6-[(2-methylpropan-2-yl)oxy]naphthalene
CID 155296690

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-oxidoquinolin-1-ium;dihydrate?
The IUPAC name of 6-methoxy-1-oxidoquinolin-1-ium;dihydrate (CID 2724229) is 6-methoxy-1-oxidoquinolin-1-ium;dihydrate.
What is the SMILES notation for 6-methoxy-1-oxidoquinolin-1-ium;dihydrate?
The canonical SMILES for 6-methoxy-1-oxidoquinolin-1-ium;dihydrate is COc1ccc2c(ccc[n+]2[O-])c1.O.O.
What is the InChIKey of 6-methoxy-1-oxidoquinolin-1-ium;dihydrate?
The InChIKey is FMHRKHQSELOMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.2H2O/c1-13-9-4-5-10-8(7-9)3-2-6-11(10)12;;/h2-7H,1H3;2*1H2.
What are the key properties of 6-methoxy-1-oxidoquinolin-1-ium;dihydrate?
6-methoxy-1-oxidoquinolin-1-ium;dihydrate has a molecular weight of 211.22 g/mol, XLogP of -0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-oxidoquinolin-1-ium;dihydrate is sourced from PubChem (CID 2724229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).