N-(5-methyl-2-nitrophenyl)pyridin-1-ium-1-amine

C12H12N3O2+ — CID 101077307

IUPACN-(5-methyl-2-nitrophenyl)pyridin-1-ium-1-amine
SMILESCc1ccc([N+](=O)[O-])c(N[n+]2ccccc2)c1
InChIInChI=1S/C12H12N3O2/c1-10-5-6-12(15(16)17)11(9-10)13-14-7-3-2-4-8-14/h2-9,13H,1H3/q+1
InChIKeyGVXISZJCTATGGO-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.07
Rot. Bonds3

About N-(5-methyl-2-nitrophenyl)pyridin-1-ium-1-amine

N-(5-methyl-2-nitrophenyl)pyridin-1-ium-1-amine (PubChem CID 101077307) has the molecular formula C12H12N3O2+ and a molecular weight of 230.25 g/mol. Its IUPAC name is N-(5-methyl-2-nitrophenyl)pyridin-1-ium-1-amine.

Molecular Properties

Compound NameN-(5-methyl-2-nitrophenyl)pyridin-1-ium-1-amine
PubChem CID101077307
Molecular FormulaC12H12N3O2+
Molecular Weight230.25 g/mol
Exact Mass230.09
IUPAC NameN-(5-methyl-2-nitrophenyl)pyridin-1-ium-1-amine
SMILESCc1ccc([N+](=O)[O-])c(N[n+]2ccccc2)c1
InChIInChI=1S/C12H12N3O2/c1-10-5-6-12(15(16)17)11(9-10)13-14-7-3-2-4-8-14/h2-9,13H,1H3/q+1
InChIKeyGVXISZJCTATGGO-UHFFFAOYSA-N
XLogP2.07
TPSA59.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(2,4-dinitrophenyl)pyridin-1-ium-1-amine
CID 101076913
N-chloro-5-methyl-2-nitroaniline
CID 13272651
(2R)-2-(5-methyl-2-nitroanilino)propanoic acid
CID 120964446
3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid
CID 112557865
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
5-methyl-2-nitro-N-(3-phenylcyclobutyl)aniline
CID 115912369
2,6-dimethyl-N-(5-methyl-2-nitrophenyl)oxan-4-amine
CID 112548558
2-(methylamino)-N-(5-methyl-2-nitrophenyl)acetamide
CID 112557772
1-[(5-methyl-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433281
5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 115912414
N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline
CID 115912334
methyl 2-(5-methyl-2-nitroanilino)acetate
CID 58926520

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-2-nitrophenyl)pyridin-1-ium-1-amine?
The IUPAC name of N-(5-methyl-2-nitrophenyl)pyridin-1-ium-1-amine (CID 101077307) is N-(5-methyl-2-nitrophenyl)pyridin-1-ium-1-amine.
What is the SMILES notation for N-(5-methyl-2-nitrophenyl)pyridin-1-ium-1-amine?
The canonical SMILES for N-(5-methyl-2-nitrophenyl)pyridin-1-ium-1-amine is Cc1ccc([N+](=O)[O-])c(N[n+]2ccccc2)c1.
What is the InChIKey of N-(5-methyl-2-nitrophenyl)pyridin-1-ium-1-amine?
The InChIKey is GVXISZJCTATGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N3O2/c1-10-5-6-12(15(16)17)11(9-10)13-14-7-3-2-4-8-14/h2-9,13H,1H3/q+1.
What are the key properties of N-(5-methyl-2-nitrophenyl)pyridin-1-ium-1-amine?
N-(5-methyl-2-nitrophenyl)pyridin-1-ium-1-amine has a molecular weight of 230.25 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-2-nitrophenyl)pyridin-1-ium-1-amine is sourced from PubChem (CID 101077307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).