3-[2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]propanenitrile

C13H10N4O3 — CID 155932693

IUPAC3-[2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]propanenitrile
SMILESN#CCCn1c(-c2ccc([N+](=O)[O-])cc2)nccc1=O
InChIInChI=1S/C13H10N4O3/c14-7-1-9-16-12(18)6-8-15-13(16)10-2-4-11(5-3-10)17(19)20/h2-6,8H,1,9H2
InChIKeyWAVOHXCLWHCMPM-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.73
Rot. Bonds4

About 3-[2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]propanenitrile

3-[2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]propanenitrile (PubChem CID 155932693) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-[2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]propanenitrile
PubChem CID155932693
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name3-[2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]propanenitrile
SMILESN#CCCn1c(-c2ccc([N+](=O)[O-])cc2)nccc1=O
InChIInChI=1S/C13H10N4O3/c14-7-1-9-16-12(18)6-8-15-13(16)10-2-4-11(5-3-10)17(19)20/h2-6,8H,1,9H2
InChIKeyWAVOHXCLWHCMPM-UHFFFAOYSA-N
XLogP1.73
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]propanenitrile (CID 155932693) is 3-[2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]propanenitrile is N#CCCn1c(-c2ccc([N+](=O)[O-])cc2)nccc1=O.
What is the InChIKey of 3-[2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]propanenitrile?
The InChIKey is WAVOHXCLWHCMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c14-7-1-9-16-12(18)6-8-15-13(16)10-2-4-11(5-3-10)17(19)20/h2-6,8H,1,9H2.
What are the key properties of 3-[2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]propanenitrile?
3-[2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]propanenitrile has a molecular weight of 270.25 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-nitrophenyl)-6-oxopyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 155932693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).