5-bromo-2-methylpyridin-1-ium-1-amine;1-methyl-2,4-dinitrobenzene

C13H14BrN4O4+ — CID 159852503

IUPAC5-bromo-2-methylpyridin-1-ium-1-amine;1-methyl-2,4-dinitrobenzene
SMILESCc1ccc(Br)c[n+]1N.Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O4.C6H8BrN2/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-5-2-3-6(7)4-9(5)8/h2-4H,1H3;2-4H,8H2,1H3/q;+1
InChIKeyNQCQQNFFWPEUSP-UHFFFAOYSA-N
MW370.18 g/mol
LogP2.57
Rot. Bonds2

About 5-bromo-2-methylpyridin-1-ium-1-amine;1-methyl-2,4-dinitrobenzene

5-bromo-2-methylpyridin-1-ium-1-amine;1-methyl-2,4-dinitrobenzene (PubChem CID 159852503) has the molecular formula C13H14BrN4O4+ and a molecular weight of 370.18 g/mol. Its IUPAC name is 5-bromo-2-methylpyridin-1-ium-1-amine;1-methyl-2,4-dinitrobenzene.

Molecular Properties

Compound Name5-bromo-2-methylpyridin-1-ium-1-amine;1-methyl-2,4-dinitrobenzene
PubChem CID159852503
Molecular FormulaC13H14BrN4O4+
Molecular Weight370.18 g/mol
Exact Mass369.02
IUPAC Name5-bromo-2-methylpyridin-1-ium-1-amine;1-methyl-2,4-dinitrobenzene
SMILESCc1ccc(Br)c[n+]1N.Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O4.C6H8BrN2/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-5-2-3-6(7)4-9(5)8/h2-4H,1H3;2-4H,8H2,1H3/q;+1
InChIKeyNQCQQNFFWPEUSP-UHFFFAOYSA-N
XLogP2.57
TPSA116.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.18
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

sodium;4-bromo-1-methyl-2-nitrobenzene;hydride
CID 174661083
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene
CID 57359203
4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
CID 154095344
5-bromo-N-(4-bromo-2-nitrophenyl)-2-methylaniline
CID 63464457
1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
CID 9311080
1,4-dimethyl-2-nitrobenzene
CID 20849377
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
4-bromo-2-(2,4-dinitroanilino)phenol
CID 86702719
4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline
CID 170118098
N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide
CID 9185550
1-bromo-4-nitrobenzene;ethane
CID 91498714

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylpyridin-1-ium-1-amine;1-methyl-2,4-dinitrobenzene?
The IUPAC name of 5-bromo-2-methylpyridin-1-ium-1-amine;1-methyl-2,4-dinitrobenzene (CID 159852503) is 5-bromo-2-methylpyridin-1-ium-1-amine;1-methyl-2,4-dinitrobenzene.
What is the SMILES notation for 5-bromo-2-methylpyridin-1-ium-1-amine;1-methyl-2,4-dinitrobenzene?
The canonical SMILES for 5-bromo-2-methylpyridin-1-ium-1-amine;1-methyl-2,4-dinitrobenzene is Cc1ccc(Br)c[n+]1N.Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-methylpyridin-1-ium-1-amine;1-methyl-2,4-dinitrobenzene?
The InChIKey is NQCQQNFFWPEUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4.C6H8BrN2/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-5-2-3-6(7)4-9(5)8/h2-4H,1H3;2-4H,8H2,1H3/q;+1.
What are the key properties of 5-bromo-2-methylpyridin-1-ium-1-amine;1-methyl-2,4-dinitrobenzene?
5-bromo-2-methylpyridin-1-ium-1-amine;1-methyl-2,4-dinitrobenzene has a molecular weight of 370.18 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylpyridin-1-ium-1-amine;1-methyl-2,4-dinitrobenzene is sourced from PubChem (CID 159852503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).