(1S,2R)-2-nitro-1-pyridin-4-ylpropane-1,3-diol

C8H10N2O4 — CID 93003157

IUPAC(1S,2R)-2-nitro-1-pyridin-4-ylpropane-1,3-diol
SMILESO=[N+]([O-])[C@H](CO)[C@@H](O)c1ccncc1
InChIInChI=1S/C8H10N2O4/c11-5-7(10(13)14)8(12)6-1-3-9-4-2-6/h1-4,7-8,11-12H,5H2/t7-,8+/m1/s1
InChIKeyLKKGQHPPEZLYSG-SFYZADRCSA-N
MW198.18 g/mol
LogP-0.25
Rot. Bonds4

About (1S,2R)-2-nitro-1-pyridin-4-ylpropane-1,3-diol

(1S,2R)-2-nitro-1-pyridin-4-ylpropane-1,3-diol (PubChem CID 93003157) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is (1S,2R)-2-nitro-1-pyridin-4-ylpropane-1,3-diol.

Molecular Properties

Compound Name(1S,2R)-2-nitro-1-pyridin-4-ylpropane-1,3-diol
PubChem CID93003157
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name(1S,2R)-2-nitro-1-pyridin-4-ylpropane-1,3-diol
SMILESO=[N+]([O-])[C@H](CO)[C@@H](O)c1ccncc1
InChIInChI=1S/C8H10N2O4/c11-5-7(10(13)14)8(12)6-1-3-9-4-2-6/h1-4,7-8,11-12H,5H2/t7-,8+/m1/s1
InChIKeyLKKGQHPPEZLYSG-SFYZADRCSA-N
XLogP-0.25
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
(1R)-2-nitro-1-pyridin-4-ylethanol
CID 709368
3-[hydroxy(pyridin-4-yl)methyl]pentane-1,5-diol
CID 71195072
(1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol
CID 150861933
2-methyl-2-nitro-1-pyridin-4-ylpropan-1-ol
CID 12946485
4-[nitro(phenyl)methyl]pyridine
CID 20978505
ethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide
CID 57404095
1,5-bis(4-nitrophenyl)-3-pyridin-4-ylpentane-1,5-dione
CID 155801921
2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
CID 165362766
[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium
CID 15564385
2-nitro-4-phenylbutane-1,3-diol
CID 174640463
4-nitropyridine;hydrate
CID 132647818

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-nitro-1-pyridin-4-ylpropane-1,3-diol?
The IUPAC name of (1S,2R)-2-nitro-1-pyridin-4-ylpropane-1,3-diol (CID 93003157) is (1S,2R)-2-nitro-1-pyridin-4-ylpropane-1,3-diol.
What is the SMILES notation for (1S,2R)-2-nitro-1-pyridin-4-ylpropane-1,3-diol?
The canonical SMILES for (1S,2R)-2-nitro-1-pyridin-4-ylpropane-1,3-diol is O=[N+]([O-])[C@H](CO)[C@@H](O)c1ccncc1.
What is the InChIKey of (1S,2R)-2-nitro-1-pyridin-4-ylpropane-1,3-diol?
The InChIKey is LKKGQHPPEZLYSG-SFYZADRCSA-N. The full InChI is InChI=1S/C8H10N2O4/c11-5-7(10(13)14)8(12)6-1-3-9-4-2-6/h1-4,7-8,11-12H,5H2/t7-,8+/m1/s1.
What are the key properties of (1S,2R)-2-nitro-1-pyridin-4-ylpropane-1,3-diol?
(1S,2R)-2-nitro-1-pyridin-4-ylpropane-1,3-diol has a molecular weight of 198.18 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-nitro-1-pyridin-4-ylpropane-1,3-diol is sourced from PubChem (CID 93003157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).