1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate

C18H14N4O7 — CID 11058408

IUPAC1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate
SMILESCc1cc[n+](-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.O=[N+]([O-])c1ccccc1[O-]
InChIInChI=1S/C12H10N3O4.C6H5NO3/c1-9-4-6-13(7-5-9)11-3-2-10(14(16)17)8-12(11)15(18)19;8-6-4-2-1-3-5(6)7(9)10/h2-8H,1H3;1-4,8H/q+1;/p-1
InChIKeyOBUQBJZJEVWKQJ-UHFFFAOYSA-M
MW398.33 g/mol
LogP2.76
Rot. Bonds4

About 1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate

1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate (PubChem CID 11058408) has the molecular formula C18H14N4O7 and a molecular weight of 398.33 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate
PubChem CID11058408
Molecular FormulaC18H14N4O7
Molecular Weight398.33 g/mol
Exact Mass398.09
IUPAC Name1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate
SMILESCc1cc[n+](-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.O=[N+]([O-])c1ccccc1[O-]
InChIInChI=1S/C12H10N3O4.C6H5NO3/c1-9-4-6-13(7-5-9)11-3-2-10(14(16)17)8-12(11)15(18)19;8-6-4-2-1-3-5(6)7(9)10/h2-8H,1H3;1-4,8H/q+1;/p-1
InChIKeyOBUQBJZJEVWKQJ-UHFFFAOYSA-M
XLogP2.76
TPSA156.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)
CID 140885425
4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride
CID 158426643
1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium
CID 102578253
1-(2,4-dinitrophenyl)pyridin-1-ium-4-carboxamide;hydrochloride
CID 86761100
2,4-dinitrophenol;4-methyl-1-oxidopyridin-1-ium
CID 139124088
N-[(Z)-3-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]prop-1-enyl]ethanimine
CID 144980113
4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline
CID 144970218
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide
CID 139216729
trisodium;2-methoxy-5-nitrophenolate;2-nitrophenolate;4-nitrophenolate
CID 163444497
1-(2,4-dinitrophenyl)-4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium;quinolin-6-amine;6-[4-(1-quinolin-6-ylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]quinoline;tetrachloride
CID 159538178
1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride
CID 161096118

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate?
The IUPAC name of 1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate (CID 11058408) is 1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate?
The canonical SMILES for 1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate is Cc1cc[n+](-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.O=[N+]([O-])c1ccccc1[O-].
What is the InChIKey of 1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate?
The InChIKey is OBUQBJZJEVWKQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10N3O4.C6H5NO3/c1-9-4-6-13(7-5-9)11-3-2-10(14(16)17)8-12(11)15(18)19;8-6-4-2-1-3-5(6)7(9)10/h2-8H,1H3;1-4,8H/q+1;/p-1.
What are the key properties of 1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate?
1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate has a molecular weight of 398.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate is sourced from PubChem (CID 11058408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).