5-(2,3-dihydroxypropylamino)-4-hydroxy-3-nitro-1H-pyridin-2-one

C8H11N3O6 — CID 71594897

IUPAC5-(2,3-dihydroxypropylamino)-4-hydroxy-3-nitro-1H-pyridin-2-one
SMILESO=c1[nH]cc(NCC(O)CO)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O6/c12-3-4(13)1-9-5-2-10-8(15)6(7(5)14)11(16)17/h2,4,9,12-13H,1,3H2,(H2,10,14,15)
InChIKeyMIODENUEKCMFKX-UHFFFAOYSA-N
MW245.19 g/mol
LogP-1.25
Rot. Bonds5

About 5-(2,3-dihydroxypropylamino)-4-hydroxy-3-nitro-1H-pyridin-2-one

5-(2,3-dihydroxypropylamino)-4-hydroxy-3-nitro-1H-pyridin-2-one (PubChem CID 71594897) has the molecular formula C8H11N3O6 and a molecular weight of 245.19 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropylamino)-4-hydroxy-3-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(2,3-dihydroxypropylamino)-4-hydroxy-3-nitro-1H-pyridin-2-one
PubChem CID71594897
Molecular FormulaC8H11N3O6
Molecular Weight245.19 g/mol
Exact Mass245.06
IUPAC Name5-(2,3-dihydroxypropylamino)-4-hydroxy-3-nitro-1H-pyridin-2-one
SMILESO=c1[nH]cc(NCC(O)CO)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O6/c12-3-4(13)1-9-5-2-10-8(15)6(7(5)14)11(16)17/h2,4,9,12-13H,1,3H2,(H2,10,14,15)
InChIKeyMIODENUEKCMFKX-UHFFFAOYSA-N
XLogP-1.25
TPSA148.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol
CID 91447366
3-[(2-nitro-3-pyridinyl)amino]propane-1,2-diol
CID 115871237
3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol
CID 168594296
3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol
CID 168593662
3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol
CID 23500034
2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 114093647
5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid
CID 168596370
3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol
CID 168595545
bis(nitric acid);3-(quinolin-4-ylamino)propane-1,2-diol;hydrochloride
CID 160597532
3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one
CID 118586009
3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one
CID 171858342
3-[3-fluoro-4-nitro-2-(trifluoromethoxy)anilino]propane-1,2-diol
CID 168593945

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroxypropylamino)-4-hydroxy-3-nitro-1H-pyridin-2-one?
The IUPAC name of 5-(2,3-dihydroxypropylamino)-4-hydroxy-3-nitro-1H-pyridin-2-one (CID 71594897) is 5-(2,3-dihydroxypropylamino)-4-hydroxy-3-nitro-1H-pyridin-2-one.
What is the SMILES notation for 5-(2,3-dihydroxypropylamino)-4-hydroxy-3-nitro-1H-pyridin-2-one?
The canonical SMILES for 5-(2,3-dihydroxypropylamino)-4-hydroxy-3-nitro-1H-pyridin-2-one is O=c1[nH]cc(NCC(O)CO)c(O)c1[N+](=O)[O-].
What is the InChIKey of 5-(2,3-dihydroxypropylamino)-4-hydroxy-3-nitro-1H-pyridin-2-one?
The InChIKey is MIODENUEKCMFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O6/c12-3-4(13)1-9-5-2-10-8(15)6(7(5)14)11(16)17/h2,4,9,12-13H,1,3H2,(H2,10,14,15).
What are the key properties of 5-(2,3-dihydroxypropylamino)-4-hydroxy-3-nitro-1H-pyridin-2-one?
5-(2,3-dihydroxypropylamino)-4-hydroxy-3-nitro-1H-pyridin-2-one has a molecular weight of 245.19 g/mol, XLogP of -1.25, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydroxypropylamino)-4-hydroxy-3-nitro-1H-pyridin-2-one is sourced from PubChem (CID 71594897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).