3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enenitrile

C7H5N3O — CID 169483034

IUPAC3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enenitrile
SMILESN#CC=Cc1cnc[nH]c1=O
InChIInChI=1S/C7H5N3O/c8-3-1-2-6-4-9-5-10-7(6)11/h1-2,4-5H,(H,9,10,11)
InChIKeyZXEVLOOKDBZHNB-UHFFFAOYSA-N
MW147.14 g/mol
LogP0.31
Rot. Bonds1

About 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enenitrile

3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enenitrile (PubChem CID 169483034) has the molecular formula C7H5N3O and a molecular weight of 147.14 g/mol. Its IUPAC name is 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enenitrile
PubChem CID169483034
Molecular FormulaC7H5N3O
Molecular Weight147.14 g/mol
Exact Mass147.04
IUPAC Name3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enenitrile
SMILESN#CC=Cc1cnc[nH]c1=O
InChIInChI=1S/C7H5N3O/c8-3-1-2-6-4-9-5-10-7(6)11/h1-2,4-5H,(H,9,10,11)
InChIKeyZXEVLOOKDBZHNB-UHFFFAOYSA-N
XLogP0.31
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.14
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enenitrile (CID 169483034) is 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enenitrile is N#CC=Cc1cnc[nH]c1=O.
What is the InChIKey of 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enenitrile?
The InChIKey is ZXEVLOOKDBZHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O/c8-3-1-2-6-4-9-5-10-7(6)11/h1-2,4-5H,(H,9,10,11).
What are the key properties of 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enenitrile?
3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enenitrile has a molecular weight of 147.14 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169483034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).