3-hydroxy-2-(2-oxo-1H-pyrimidin-6-yl)prop-2-enenitrile

C7H5N3O2 — CID 165351625

IUPAC3-hydroxy-2-(2-oxo-1H-pyrimidin-6-yl)prop-2-enenitrile
SMILESN#CC(=CO)c1ccnc(=O)[nH]1
InChIInChI=1S/C7H5N3O2/c8-3-5(4-11)6-1-2-9-7(12)10-6/h1-2,4,11H,(H,9,10,12)
InChIKeyMGERNONUFPDWEQ-UHFFFAOYSA-N
MW163.14 g/mol
LogP0.19
Rot. Bonds1

About 3-hydroxy-2-(2-oxo-1H-pyrimidin-6-yl)prop-2-enenitrile

3-hydroxy-2-(2-oxo-1H-pyrimidin-6-yl)prop-2-enenitrile (PubChem CID 165351625) has the molecular formula C7H5N3O2 and a molecular weight of 163.14 g/mol. Its IUPAC name is 3-hydroxy-2-(2-oxo-1H-pyrimidin-6-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-hydroxy-2-(2-oxo-1H-pyrimidin-6-yl)prop-2-enenitrile
PubChem CID165351625
Molecular FormulaC7H5N3O2
Molecular Weight163.14 g/mol
Exact Mass163.04
IUPAC Name3-hydroxy-2-(2-oxo-1H-pyrimidin-6-yl)prop-2-enenitrile
SMILESN#CC(=CO)c1ccnc(=O)[nH]1
InChIInChI=1S/C7H5N3O2/c8-3-5(4-11)6-1-2-9-7(12)10-6/h1-2,4,11H,(H,9,10,12)
InChIKeyMGERNONUFPDWEQ-UHFFFAOYSA-N
XLogP0.19
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-hydroxy-2-(2-oxo-1H-pyrimidin-6-yl)prop-2-enenitrile
CID 137271588

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-oxo-1H-pyrimidin-6-yl)prop-2-enenitrile?
The IUPAC name of 3-hydroxy-2-(2-oxo-1H-pyrimidin-6-yl)prop-2-enenitrile (CID 165351625) is 3-hydroxy-2-(2-oxo-1H-pyrimidin-6-yl)prop-2-enenitrile.
What is the SMILES notation for 3-hydroxy-2-(2-oxo-1H-pyrimidin-6-yl)prop-2-enenitrile?
The canonical SMILES for 3-hydroxy-2-(2-oxo-1H-pyrimidin-6-yl)prop-2-enenitrile is N#CC(=CO)c1ccnc(=O)[nH]1.
What is the InChIKey of 3-hydroxy-2-(2-oxo-1H-pyrimidin-6-yl)prop-2-enenitrile?
The InChIKey is MGERNONUFPDWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2/c8-3-5(4-11)6-1-2-9-7(12)10-6/h1-2,4,11H,(H,9,10,12).
What are the key properties of 3-hydroxy-2-(2-oxo-1H-pyrimidin-6-yl)prop-2-enenitrile?
3-hydroxy-2-(2-oxo-1H-pyrimidin-6-yl)prop-2-enenitrile has a molecular weight of 163.14 g/mol, XLogP of 0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-oxo-1H-pyrimidin-6-yl)prop-2-enenitrile is sourced from PubChem (CID 165351625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).