1-(2-nitro-3-pyridinyl)butane-1,2,4-triol

C9H12N2O5 — CID 171872287

IUPAC1-(2-nitro-3-pyridinyl)butane-1,2,4-triol
SMILESO=[N+]([O-])c1ncccc1C(O)C(O)CCO
InChIInChI=1S/C9H12N2O5/c12-5-3-7(13)8(14)6-2-1-4-10-9(6)11(15)16/h1-2,4,7-8,12-14H,3,5H2
InChIKeyLCSWZJJCSVOTDI-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.23
Rot. Bonds5

About 1-(2-nitro-3-pyridinyl)butane-1,2,4-triol

1-(2-nitro-3-pyridinyl)butane-1,2,4-triol (PubChem CID 171872287) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is 1-(2-nitro-3-pyridinyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(2-nitro-3-pyridinyl)butane-1,2,4-triol
PubChem CID171872287
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name1-(2-nitro-3-pyridinyl)butane-1,2,4-triol
SMILESO=[N+]([O-])c1ncccc1C(O)C(O)CCO
InChIInChI=1S/C9H12N2O5/c12-5-3-7(13)8(14)6-2-1-4-10-9(6)11(15)16/h1-2,4,7-8,12-14H,3,5H2
InChIKeyLCSWZJJCSVOTDI-UHFFFAOYSA-N
XLogP-0.23
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.23
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

3-chloro-1-(2-nitro-3-pyridinyl)propane-1,2-diol
CID 171862021
methyl 3,4-dihydroxy-4-(2-nitro-3-pyridinyl)butanoate
CID 171895577
(1R)-1-(2-nitro-3-pyridinyl)butan-1-amine
CID 55262751
1-pyrimidin-2-ylbutane-1,2,4-triol
CID 171871708
3-[(2-nitro-3-pyridinyl)amino]pentan-1-ol
CID 115644164
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2,4-triol
CID 171872464
(2-nitro-3-pyridinyl)methanol
CID 22416434
3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol
CID 112698378
1-(2-methyl-5-nitro-3-pyridinyl)butane-1,2,4-triol
CID 171872681
1-(2-amino-5-nitrophenyl)butane-1,2,4-triol
CID 171872682
1-(5-nitroquinolin-8-yl)-4-sulfanylbutane-1,2-diol
CID 171875070
3-[(2-nitro-3-pyridinyl)amino]propane-1,2-diol
CID 115871237

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitro-3-pyridinyl)butane-1,2,4-triol?
The IUPAC name of 1-(2-nitro-3-pyridinyl)butane-1,2,4-triol (CID 171872287) is 1-(2-nitro-3-pyridinyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(2-nitro-3-pyridinyl)butane-1,2,4-triol?
The canonical SMILES for 1-(2-nitro-3-pyridinyl)butane-1,2,4-triol is O=[N+]([O-])c1ncccc1C(O)C(O)CCO.
What is the InChIKey of 1-(2-nitro-3-pyridinyl)butane-1,2,4-triol?
The InChIKey is LCSWZJJCSVOTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c12-5-3-7(13)8(14)6-2-1-4-10-9(6)11(15)16/h1-2,4,7-8,12-14H,3,5H2.
What are the key properties of 1-(2-nitro-3-pyridinyl)butane-1,2,4-triol?
1-(2-nitro-3-pyridinyl)butane-1,2,4-triol has a molecular weight of 228.20 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitro-3-pyridinyl)butane-1,2,4-triol is sourced from PubChem (CID 171872287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).