5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one

C10H15N3O5 — CID 171890616

IUPAC5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one
SMILESCNCCC(O)C(O)c1c[nH]c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O5/c1-11-3-2-8(14)9(15)6-4-7(13(17)18)10(16)12-5-6/h4-5,8-9,11,14-15H,2-3H2,1H3,(H,12,16)
InChIKeyUAOUELKOCCTBAE-UHFFFAOYSA-N
MW257.25 g/mol
LogP-0.71
Rot. Bonds6

About 5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one

5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one (PubChem CID 171890616) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is 5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one
PubChem CID171890616
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one
SMILESCNCCC(O)C(O)c1c[nH]c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O5/c1-11-3-2-8(14)9(15)6-4-7(13(17)18)10(16)12-5-6/h4-5,8-9,11,14-15H,2-3H2,1H3,(H,12,16)
InChIKeyUAOUELKOCCTBAE-UHFFFAOYSA-N
XLogP-0.71
TPSA128.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-0.71
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

tert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate
CID 171885240
5-(3-azido-1,2-dihydroxypropyl)-3-nitro-1H-pyridin-2-one
CID 170826420
4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile
CID 171890856
1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol
CID 171890926
1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890904
4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol
CID 171891360
1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890662
N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl]acetamide
CID 171883046
3-[1,2-dihydroxy-4-(methylamino)butyl]-5-nitrobenzaldehyde
CID 171890933
1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone
CID 171891152
N-[3,4-dihydroxy-4-(3-nitro-4-oxo-1H-quinolin-6-yl)butyl]acetamide
CID 171884066
5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-pyrimidine-2,4-dione
CID 171889901

Frequently Asked Questions

What is the IUPAC name of 5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one?
The IUPAC name of 5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one (CID 171890616) is 5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one.
What is the SMILES notation for 5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one?
The canonical SMILES for 5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one is CNCCC(O)C(O)c1c[nH]c(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one?
The InChIKey is UAOUELKOCCTBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5/c1-11-3-2-8(14)9(15)6-4-7(13(17)18)10(16)12-5-6/h4-5,8-9,11,14-15H,2-3H2,1H3,(H,12,16).
What are the key properties of 5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one?
5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one has a molecular weight of 257.25 g/mol, XLogP of -0.71, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one is sourced from PubChem (CID 171890616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).