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

C8H10N2O4 — CID 62102459

IUPAC1-(3-hydroxypropyl)-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cccn1CCCO
InChIInChI=1S/C8H10N2O4/c11-6-2-5-9-4-1-3-7(8(9)12)10(13)14/h1,3-4,11H,2,5-6H2
InChIKeyXTYHTRVIBDVGSN-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.14
Rot. Bonds4

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

1-(3-hydroxypropyl)-3-nitropyridin-2-one (PubChem CID 62102459) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-nitropyridin-2-one
PubChem CID62102459
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name1-(3-hydroxypropyl)-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cccn1CCCO
InChIInChI=1S/C8H10N2O4/c11-6-2-5-9-4-1-3-7(8(9)12)10(13)14/h1,3-4,11H,2,5-6H2
InChIKeyXTYHTRVIBDVGSN-UHFFFAOYSA-N
XLogP0.14
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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-(3-hydroxypropyl)-3-nitropyridin-2-one?
The IUPAC name of 1-(3-hydroxypropyl)-3-nitropyridin-2-one (CID 62102459) is 1-(3-hydroxypropyl)-3-nitropyridin-2-one.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-nitropyridin-2-one?
The canonical SMILES for 1-(3-hydroxypropyl)-3-nitropyridin-2-one is O=c1c([N+](=O)[O-])cccn1CCCO.
What is the InChIKey of 1-(3-hydroxypropyl)-3-nitropyridin-2-one?
The InChIKey is XTYHTRVIBDVGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c11-6-2-5-9-4-1-3-7(8(9)12)10(13)14/h1,3-4,11H,2,5-6H2.
What are the key properties of 1-(3-hydroxypropyl)-3-nitropyridin-2-one?
1-(3-hydroxypropyl)-3-nitropyridin-2-one has a molecular weight of 198.18 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-nitropyridin-2-one is sourced from PubChem (CID 62102459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).