2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol

C11H17N3O4 — CID 107866269

IUPAC2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol
SMILESCCC(CO)(CO)Nc1cc([N+](=O)[O-])c(C)cn1
InChIInChI=1S/C11H17N3O4/c1-3-11(6-15,7-16)13-10-4-9(14(17)18)8(2)5-12-10/h4-5,15-16H,3,6-7H2,1-2H3,(H,12,13)
InChIKeyCLVHUHNRFAWXBQ-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.84
Rot. Bonds6

About 2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol

2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol (PubChem CID 107866269) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol
PubChem CID107866269
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol
SMILESCCC(CO)(CO)Nc1cc([N+](=O)[O-])c(C)cn1
InChIInChI=1S/C11H17N3O4/c1-3-11(6-15,7-16)13-10-4-9(14(17)18)8(2)5-12-10/h4-5,15-16H,3,6-7H2,1-2H3,(H,12,13)
InChIKeyCLVHUHNRFAWXBQ-UHFFFAOYSA-N
XLogP0.84
TPSA108.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.84
H-Bond Donors ≤ 53
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

2-ethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79176024
2-ethyl-2-[(4-nitro-2-pyridinyl)amino]propane-1,3-diol
CID 107866257
N-ethyl-5-methyl-4-nitropyridin-2-amine
CID 15372751
2-[(5-methyl-4-nitro-2-pyridinyl)amino]butan-1-ol
CID 83269513
4-methyl-4-[(5-methyl-4-nitro-2-pyridinyl)amino]pentanoic acid
CID 83269896
4-[(5-methyl-4-nitro-2-pyridinyl)amino]butan-1-ol
CID 106842603
6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile
CID 107866246
N-tert-butyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetamide
CID 83268004
2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetamide
CID 83267356
3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol
CID 106115637
2-ethyl-2-[(6-nitro-3-pyridinyl)amino]propane-1,3-diol
CID 107866093
2-ethyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propane-1,3-diol
CID 107866244

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol (CID 107866269) is 2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol is CCC(CO)(CO)Nc1cc([N+](=O)[O-])c(C)cn1.
What is the InChIKey of 2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol?
The InChIKey is CLVHUHNRFAWXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-3-11(6-15,7-16)13-10-4-9(14(17)18)8(2)5-12-10/h4-5,15-16H,3,6-7H2,1-2H3,(H,12,13).
What are the key properties of 2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol?
2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol has a molecular weight of 255.27 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol is sourced from PubChem (CID 107866269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).