1-(2-hydroxypropyl)-3-nitropyridin-2-one

C8H10N2O4 — CID 62102618

IUPAC1-(2-hydroxypropyl)-3-nitropyridin-2-one
SMILESCC(O)Cn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C8H10N2O4/c1-6(11)5-9-4-2-3-7(8(9)12)10(13)14/h2-4,6,11H,5H2,1H3
InChIKeyWOXCSWOGZYLDTG-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.14
Rot. Bonds3

About 1-(2-hydroxypropyl)-3-nitropyridin-2-one

1-(2-hydroxypropyl)-3-nitropyridin-2-one (PubChem CID 62102618) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 1-(2-hydroxypropyl)-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-(2-hydroxypropyl)-3-nitropyridin-2-one
PubChem CID62102618
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name1-(2-hydroxypropyl)-3-nitropyridin-2-one
SMILESCC(O)Cn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C8H10N2O4/c1-6(11)5-9-4-2-3-7(8(9)12)10(13)14/h2-4,6,11H,5H2,1H3
InChIKeyWOXCSWOGZYLDTG-UHFFFAOYSA-N
XLogP0.14
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(2-hydroxypropyl)-3-nitropyridin-2-one?
The IUPAC name of 1-(2-hydroxypropyl)-3-nitropyridin-2-one (CID 62102618) is 1-(2-hydroxypropyl)-3-nitropyridin-2-one.
What is the SMILES notation for 1-(2-hydroxypropyl)-3-nitropyridin-2-one?
The canonical SMILES for 1-(2-hydroxypropyl)-3-nitropyridin-2-one is CC(O)Cn1cccc([N+](=O)[O-])c1=O.
What is the InChIKey of 1-(2-hydroxypropyl)-3-nitropyridin-2-one?
The InChIKey is WOXCSWOGZYLDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-6(11)5-9-4-2-3-7(8(9)12)10(13)14/h2-4,6,11H,5H2,1H3.
What are the key properties of 1-(2-hydroxypropyl)-3-nitropyridin-2-one?
1-(2-hydroxypropyl)-3-nitropyridin-2-one has a molecular weight of 198.18 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropyl)-3-nitropyridin-2-one is sourced from PubChem (CID 62102618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).