2-[(4-methyl-3-nitropyridin-1-ium-2-yl)amino]ethanol

C8H12N3O3+ — CID 7241155

IUPAC2-[(4-methyl-3-nitropyridin-1-ium-2-yl)amino]ethanol
SMILESCc1cc[nH+]c(NCCO)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O3/c1-6-2-3-9-8(10-4-5-12)7(6)11(13)14/h2-3,12H,4-5H2,1H3,(H,9,10)/p+1
InChIKeyFGAQDFACEDARGF-UHFFFAOYSA-O
MW198.20 g/mol
LogP0.12
Rot. Bonds4

About 2-[(4-methyl-3-nitropyridin-1-ium-2-yl)amino]ethanol

2-[(4-methyl-3-nitropyridin-1-ium-2-yl)amino]ethanol (PubChem CID 7241155) has the molecular formula C8H12N3O3+ and a molecular weight of 198.20 g/mol. Its IUPAC name is 2-[(4-methyl-3-nitropyridin-1-ium-2-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(4-methyl-3-nitropyridin-1-ium-2-yl)amino]ethanol
PubChem CID7241155
Molecular FormulaC8H12N3O3+
Molecular Weight198.20 g/mol
Exact Mass198.09
IUPAC Name2-[(4-methyl-3-nitropyridin-1-ium-2-yl)amino]ethanol
SMILESCc1cc[nH+]c(NCCO)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O3/c1-6-2-3-9-8(10-4-5-12)7(6)11(13)14/h2-3,12H,4-5H2,1H3,(H,9,10)/p+1
InChIKeyFGAQDFACEDARGF-UHFFFAOYSA-O
XLogP0.12
TPSA89.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 3916406
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CID 18984055
CID 87923408
CID 87923408
2-[(1,5-dimethyl-4-nitropyrazol-3-yl)amino]ethanol
CID 3591302
2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine
CID 21278587
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
(3,4-dimethyl-2-nitrophenyl)methanol
CID 130867143
(4-methyl-3-nitro-2-pyridinyl)methanol
CID 119088266
6-methyl-2,3-dinitrophenol
CID 14768193
2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid
CID 131618549
ethyl 2-(3,6-dimethyl-2-nitrophenyl)acetate
CID 134632764

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-3-nitropyridin-1-ium-2-yl)amino]ethanol?
The IUPAC name of 2-[(4-methyl-3-nitropyridin-1-ium-2-yl)amino]ethanol (CID 7241155) is 2-[(4-methyl-3-nitropyridin-1-ium-2-yl)amino]ethanol.
What is the SMILES notation for 2-[(4-methyl-3-nitropyridin-1-ium-2-yl)amino]ethanol?
The canonical SMILES for 2-[(4-methyl-3-nitropyridin-1-ium-2-yl)amino]ethanol is Cc1cc[nH+]c(NCCO)c1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methyl-3-nitropyridin-1-ium-2-yl)amino]ethanol?
The InChIKey is FGAQDFACEDARGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11N3O3/c1-6-2-3-9-8(10-4-5-12)7(6)11(13)14/h2-3,12H,4-5H2,1H3,(H,9,10)/p+1.
What are the key properties of 2-[(4-methyl-3-nitropyridin-1-ium-2-yl)amino]ethanol?
2-[(4-methyl-3-nitropyridin-1-ium-2-yl)amino]ethanol has a molecular weight of 198.20 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-3-nitropyridin-1-ium-2-yl)amino]ethanol is sourced from PubChem (CID 7241155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).