3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one

C9H13N3O5 — CID 171858342

IUPAC3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one
SMILESCNCC(O)C(O)c1cc([N+](=O)[O-])c[nH]c1=O
InChIInChI=1S/C9H13N3O5/c1-10-4-7(13)8(14)6-2-5(12(16)17)3-11-9(6)15/h2-3,7-8,10,13-14H,4H2,1H3,(H,11,15)
InChIKeyFKQONESJQXSBPM-UHFFFAOYSA-N
MW243.22 g/mol
LogP-1.10
Rot. Bonds5

About 3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one

3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one (PubChem CID 171858342) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is 3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one
PubChem CID171858342
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one
SMILESCNCC(O)C(O)c1cc([N+](=O)[O-])c[nH]c1=O
InChIInChI=1S/C9H13N3O5/c1-10-4-7(13)8(14)6-2-5(12(16)17)3-11-9(6)15/h2-3,7-8,10,13-14H,4H2,1H3,(H,11,15)
InChIKeyFKQONESJQXSBPM-UHFFFAOYSA-N
XLogP-1.10
TPSA128.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
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-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one
CID 171860383
1-(2-hydroxy-5-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858439
3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one
CID 118586009
3-[(1R)-1-(methylamino)ethyl]-5-nitro-1H-pyridin-2-one
CID 131140729
3-[(1S)-1-aminopropyl]-5-nitro-1H-pyridin-2-one
CID 130644884
1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858441
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde
CID 171858658
5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidine-2,4-dione
CID 171857639
3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
CID 171858052
5-[1,2-dihydroxy-3-(methylamino)propyl]-1H-pyrimidin-6-one
CID 171857429
3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol
CID 171858418
1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858387

Frequently Asked Questions

What is the IUPAC name of 3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one?
The IUPAC name of 3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one (CID 171858342) is 3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one.
What is the SMILES notation for 3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one?
The canonical SMILES for 3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one is CNCC(O)C(O)c1cc([N+](=O)[O-])c[nH]c1=O.
What is the InChIKey of 3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one?
The InChIKey is FKQONESJQXSBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5/c1-10-4-7(13)8(14)6-2-5(12(16)17)3-11-9(6)15/h2-3,7-8,10,13-14H,4H2,1H3,(H,11,15).
What are the key properties of 3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one?
3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one has a molecular weight of 243.22 g/mol, XLogP of -1.10, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one is sourced from PubChem (CID 171858342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).