5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one

C8H9BrN2O5 — CID 82850076

IUPAC5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(Br)cn1CC(O)CO
InChIInChI=1S/C8H9BrN2O5/c9-5-1-7(11(15)16)8(14)10(2-5)3-6(13)4-12/h1-2,6,12-13H,3-4H2
InChIKeyMYCWPDJZSKZWIT-UHFFFAOYSA-N
MW293.07 g/mol
LogP-0.13
Rot. Bonds4

About 5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one

5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one (PubChem CID 82850076) has the molecular formula C8H9BrN2O5 and a molecular weight of 293.07 g/mol. Its IUPAC name is 5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one
PubChem CID82850076
Molecular FormulaC8H9BrN2O5
Molecular Weight293.07 g/mol
Exact Mass291.97
IUPAC Name5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(Br)cn1CC(O)CO
InChIInChI=1S/C8H9BrN2O5/c9-5-1-7(11(15)16)8(14)10(2-5)3-6(13)4-12/h1-2,6,12-13H,3-4H2
InChIKeyMYCWPDJZSKZWIT-UHFFFAOYSA-N
XLogP-0.13
TPSA105.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.07
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
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

5-bromo-1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one
CID 115475666
3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanal
CID 63040585
5-bromo-1-[2-(diethylamino)ethyl]-3-nitropyridin-2-one
CID 86791789
5-bromo-3-nitro-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyridin-2-one
CID 62024742
5-bromo-1-[2-(2-bromophenyl)-2-oxoethyl]-3-nitropyridin-2-one
CID 62023265
tert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate
CID 116662666
1-[(2-amino-3-pyridinyl)methyl]-5-bromo-3-nitropyridin-2-one
CID 55075626
5-bromo-1-cyclobutyl-3-nitropyridin-2-one
CID 136544612
1-[(2S)-3-amino-2-hydroxypropyl]-5-bromo-3-methylpyridin-2-one
CID 130492576
5-bromo-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-nitropyridin-2-one
CID 61227542
5-amino-3-bromo-1-(2,3-dihydroxypropyl)-4-methylpyridin-2-one
CID 104505895
3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol
CID 168593383

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one?
The IUPAC name of 5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one (CID 82850076) is 5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one.
What is the SMILES notation for 5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one?
The canonical SMILES for 5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one is O=c1c([N+](=O)[O-])cc(Br)cn1CC(O)CO.
What is the InChIKey of 5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one?
The InChIKey is MYCWPDJZSKZWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O5/c9-5-1-7(11(15)16)8(14)10(2-5)3-6(13)4-12/h1-2,6,12-13H,3-4H2.
What are the key properties of 5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one?
5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one has a molecular weight of 293.07 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one is sourced from PubChem (CID 82850076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).