[3-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol

C11H15N3O4 — CID 133399192

IUPAC[3-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol
SMILESCc1nc(NCC2(CO)COC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-8-9(14(16)17)2-3-10(13-8)12-4-11(5-15)6-18-7-11/h2-3,15H,4-7H2,1H3,(H,12,13)
InChIKeyHNSXMBYMXKQZHX-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.72
Rot. Bonds5

About [3-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol

[3-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol (PubChem CID 133399192) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is [3-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol.

Molecular Properties

Compound Name[3-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol
PubChem CID133399192
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name[3-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol
SMILESCc1nc(NCC2(CO)COC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-8-9(14(16)17)2-3-10(13-8)12-4-11(5-15)6-18-7-11/h2-3,15H,4-7H2,1H3,(H,12,13)
InChIKeyHNSXMBYMXKQZHX-UHFFFAOYSA-N
XLogP0.72
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[3-[[(5-bromo-6-methyl-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol
CID 133451467
[3-[(3-methyl-4-nitroanilino)methyl]oxetan-3-yl]methanol
CID 133399165
N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-6-methyl-5-nitropyridin-2-amine
CID 133491630
1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol
CID 80710451
6-methyl-5-nitro-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyridin-2-amine
CID 84588427
N-but-2-ynyl-6-methyl-5-nitropyridin-2-amine
CID 115903970
1-[(6-methyl-5-nitro-2-pyridinyl)amino]butan-2-ol
CID 11436054
2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 115430143
N-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 80718457
N-(2,2-dicyclopropylethyl)-6-methyl-5-nitropyridin-2-amine
CID 80712219
N-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]cyclopropanecarboxamide
CID 115696993
(2R)-3-methyl-2-[(6-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 11447797

Frequently Asked Questions

What is the IUPAC name of [3-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol?
The IUPAC name of [3-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol (CID 133399192) is [3-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol.
What is the SMILES notation for [3-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol?
The canonical SMILES for [3-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol is Cc1nc(NCC2(CO)COC2)ccc1[N+](=O)[O-].
What is the InChIKey of [3-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol?
The InChIKey is HNSXMBYMXKQZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-8-9(14(16)17)2-3-10(13-8)12-4-11(5-15)6-18-7-11/h2-3,15H,4-7H2,1H3,(H,12,13).
What are the key properties of [3-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol?
[3-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol has a molecular weight of 253.26 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol is sourced from PubChem (CID 133399192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).