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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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).