1,6-dimethyl-5-nitroquinolin-1-ium iodide

C11H11IN2O2 — CID 66522953

IUPAC1,6-dimethyl-5-nitroquinolin-1-ium iodide
SMILESCc1ccc2c(ccc[n+]2C)c1[N+](=O)[O-].[I-]
InChIInChI=1S/C11H11N2O2.HI/c1-8-5-6-10-9(11(8)13(14)15)4-3-7-12(10)2;/h3-7H,1-2H3;1H/q+1;/p-1
InChIKeyLGYROVNWJVALJW-UHFFFAOYSA-M
MW330.13 g/mol
LogP-1.12
Rot. Bonds1

About 1,6-dimethyl-5-nitroquinolin-1-ium iodide

1,6-dimethyl-5-nitroquinolin-1-ium iodide (PubChem CID 66522953) has the molecular formula C11H11IN2O2 and a molecular weight of 330.13 g/mol. Its IUPAC name is 1,6-dimethyl-5-nitroquinolin-1-ium iodide.

Molecular Properties

Compound Name1,6-dimethyl-5-nitroquinolin-1-ium iodide
PubChem CID66522953
Molecular FormulaC11H11IN2O2
Molecular Weight330.13 g/mol
Exact Mass329.99
IUPAC Name1,6-dimethyl-5-nitroquinolin-1-ium iodide
SMILESCc1ccc2c(ccc[n+]2C)c1[N+](=O)[O-].[I-]
InChIInChI=1S/C11H11N2O2.HI/c1-8-5-6-10-9(11(8)13(14)15)4-3-7-12(10)2;/h3-7H,1-2H3;1H/q+1;/p-1
InChIKeyLGYROVNWJVALJW-UHFFFAOYSA-M
XLogP-1.12
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
6-methyl-5-nitro-2-oxidoisoquinolin-2-ium
CID 67341016
2-(1,6-dimethylquinolin-1-ium-3-yl)-6-methyl-5-nitroquinoline iodide
CID 44784612
6-methyl-5-nitroisochromen-1-one
CID 59515784
6-methyl-5-nitro-2-oxidoisoquinolin-1-one
CID 86614218
sodium 3,6-dimethyl-2-nitrobenzenesulfinate
CID 165453903
6-methyl-5-nitro-2H-isoquinolin-1-one
CID 52987928
4-methyl-3-nitrobenzene-1,2-diamine
CID 3639343
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
ethane;6-methyl-5-nitro-2H-isoquinolin-1-one
CID 91342275

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-5-nitroquinolin-1-ium iodide?
The IUPAC name of 1,6-dimethyl-5-nitroquinolin-1-ium iodide (CID 66522953) is 1,6-dimethyl-5-nitroquinolin-1-ium iodide.
What is the SMILES notation for 1,6-dimethyl-5-nitroquinolin-1-ium iodide?
The canonical SMILES for 1,6-dimethyl-5-nitroquinolin-1-ium iodide is Cc1ccc2c(ccc[n+]2C)c1[N+](=O)[O-].[I-].
What is the InChIKey of 1,6-dimethyl-5-nitroquinolin-1-ium iodide?
The InChIKey is LGYROVNWJVALJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11N2O2.HI/c1-8-5-6-10-9(11(8)13(14)15)4-3-7-12(10)2;/h3-7H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,6-dimethyl-5-nitroquinolin-1-ium iodide?
1,6-dimethyl-5-nitroquinolin-1-ium iodide has a molecular weight of 330.13 g/mol, XLogP of -1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-5-nitroquinolin-1-ium iodide is sourced from PubChem (CID 66522953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).