3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one

C8H9BrN2O5 — CID 171860383

IUPAC3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one
SMILESO=c1[nH]cc([N+](=O)[O-])cc1C(O)C(O)CBr
InChIInChI=1S/C8H9BrN2O5/c9-2-6(12)7(13)5-1-4(11(15)16)3-10-8(5)14/h1,3,6-7,12-13H,2H2,(H,10,14)
InChIKeyMWZIHTULUALJHC-UHFFFAOYSA-N
MW293.07 g/mol
LogP0.07
Rot. Bonds4

About 3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one

3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one (PubChem CID 171860383) has the molecular formula C8H9BrN2O5 and a molecular weight of 293.07 g/mol. Its IUPAC name is 3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one
PubChem CID171860383
Molecular FormulaC8H9BrN2O5
Molecular Weight293.07 g/mol
Exact Mass291.97
IUPAC Name3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one
SMILESO=c1[nH]cc([N+](=O)[O-])cc1C(O)C(O)CBr
InChIInChI=1S/C8H9BrN2O5/c9-2-6(12)7(13)5-1-4(11(15)16)3-10-8(5)14/h1,3,6-7,12-13H,2H2,(H,10,14)
InChIKeyMWZIHTULUALJHC-UHFFFAOYSA-N
XLogP0.07
TPSA116.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.07
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one
CID 171858342
3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one
CID 118586009
3-[(1S)-1-aminopropyl]-5-nitro-1H-pyridin-2-one
CID 130644884
3-[(1R)-1-(methylamino)ethyl]-5-nitro-1H-pyridin-2-one
CID 131140729
2-(5-nitro-2-oxo-1H-pyridin-3-yl)acetic acid
CID 83814946
3-iodo-5-nitro-1H-pyridin-2-one
CID 11780423
1-(3-amino-2-nitrophenyl)-3-bromopropane-1,2-diol
CID 171860368
3-amino-5-(3-bromo-1,2-dihydroxypropyl)-1H-pyridin-2-one
CID 171859671
5-nitro-2-oxo-1H-pyridine-3-carbohydrazide
CID 43244604
3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 171860886
3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol
CID 171860481
4-(4-bromo-1,2-dihydroxybutyl)-1,2-dihydropyridazine-3,6-dione
CID 171891694

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one?
The IUPAC name of 3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one (CID 171860383) is 3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one.
What is the SMILES notation for 3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one?
The canonical SMILES for 3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one is O=c1[nH]cc([N+](=O)[O-])cc1C(O)C(O)CBr.
What is the InChIKey of 3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one?
The InChIKey is MWZIHTULUALJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O5/c9-2-6(12)7(13)5-1-4(11(15)16)3-10-8(5)14/h1,3,6-7,12-13H,2H2,(H,10,14).
What are the key properties of 3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one?
3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one has a molecular weight of 293.07 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,2-dihydroxypropyl)-5-nitro-1H-pyridin-2-one is sourced from PubChem (CID 171860383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).