4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol

C12H17N3O4 — CID 114952266

IUPAC4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol
SMILESCN(CC1(O)CCOCC1)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C12H17N3O4/c1-14(9-12(16)4-6-19-7-5-12)10-2-3-11(13-8-10)15(17)18/h2-3,8,16H,4-7,9H2,1H3
InChIKeyKXFAOQWLQNHKAQ-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.97
Rot. Bonds4

About 4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol

4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol (PubChem CID 114952266) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol
PubChem CID114952266
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol
SMILESCN(CC1(O)CCOCC1)c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C12H17N3O4/c1-14(9-12(16)4-6-19-7-5-12)10-2-3-11(13-8-10)15(17)18/h2-3,8,16H,4-7,9H2,1H3
InChIKeyKXFAOQWLQNHKAQ-UHFFFAOYSA-N
XLogP0.97
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
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

4-[[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]methyl]oxan-4-ol
CID 104985437
1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol
CID 115868650
4-[[[6-[1-(ethylamino)ethyl]-3-pyridinyl]-methylamino]methyl]oxan-4-ol
CID 114950054
4-[[methyl(pyridin-4-yl)amino]methyl]oxan-4-ol
CID 114952312
4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol
CID 114952117
4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
CID 104985502
4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 107351626
2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide
CID 114947722
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid
CID 114949896
methyl 2-methyl-3-[methyl-(6-nitro-3-pyridinyl)amino]propanoate
CID 62006355
1-[(3-ethoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol
CID 114952070
2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-1,3-oxazole-4-carboxylic acid
CID 114949903

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol?
The IUPAC name of 4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol (CID 114952266) is 4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol is CN(CC1(O)CCOCC1)c1ccc([N+](=O)[O-])nc1.
What is the InChIKey of 4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol?
The InChIKey is KXFAOQWLQNHKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-14(9-12(16)4-6-19-7-5-12)10-2-3-11(13-8-10)15(17)18/h2-3,8,16H,4-7,9H2,1H3.
What are the key properties of 4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol?
4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol has a molecular weight of 267.28 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol is sourced from PubChem (CID 114952266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).