5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one

C8H8N2O4 — CID 169453634

IUPAC5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one
SMILESO=c1[nH]cc(C=CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4/c11-3-1-2-6-4-7(10(13)14)8(12)9-5-6/h1-2,4-5,11H,3H2,(H,9,12)
InChIKeyPHUYMMOQNOANHF-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.29
Rot. Bonds3

About 5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one

5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one (PubChem CID 169453634) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one
PubChem CID169453634
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one
SMILESO=c1[nH]cc(C=CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4/c11-3-1-2-6-4-7(10(13)14)8(12)9-5-6/h1-2,4-5,11H,3H2,(H,9,12)
InChIKeyPHUYMMOQNOANHF-UHFFFAOYSA-N
XLogP0.29
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid
CID 170483915
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896
3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol
CID 169453917
(E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol
CID 14835708
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
(E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol
CID 91679783
3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol
CID 169453704
5-chloro-3-(3-hydroxyprop-1-enyl)-1H-pyridin-2-one
CID 169453100
3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-en-1-ol
CID 169453874
3-nitro-5-(2,3,4,5,6-pentachlorophenyl)-1H-pyridin-2-one
CID 133092130
3-(6-nitro-3-pyridinyl)prop-2-en-1-ol
CID 169453290
3-nitro-5-(2,4,6-trichlorophenyl)-1H-pyridin-2-one
CID 133092307

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one?
The IUPAC name of 5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one (CID 169453634) is 5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one.
What is the SMILES notation for 5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one?
The canonical SMILES for 5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one is O=c1[nH]cc(C=CCO)cc1[N+](=O)[O-].
What is the InChIKey of 5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one?
The InChIKey is PHUYMMOQNOANHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c11-3-1-2-6-4-7(10(13)14)8(12)9-5-6/h1-2,4-5,11H,3H2,(H,9,12).
What are the key properties of 5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one?
5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one has a molecular weight of 196.16 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-enyl)-3-nitro-1H-pyridin-2-one is sourced from PubChem (CID 169453634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).