4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile

C13H8IN3O2 — CID 66309089

IUPAC4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)Cn2cncc(I)c2=O)cc1
InChIInChI=1S/C13H8IN3O2/c14-11-6-16-8-17(13(11)19)7-12(18)10-3-1-9(5-15)2-4-10/h1-4,6,8H,7H2
InChIKeyLCJSNBHRGGQHBO-UHFFFAOYSA-N
MW365.13 g/mol
LogP1.60
Rot. Bonds3

About 4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile

4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile (PubChem CID 66309089) has the molecular formula C13H8IN3O2 and a molecular weight of 365.13 g/mol. Its IUPAC name is 4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile
PubChem CID66309089
Molecular FormulaC13H8IN3O2
Molecular Weight365.13 g/mol
Exact Mass364.97
IUPAC Name4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)Cn2cncc(I)c2=O)cc1
InChIInChI=1S/C13H8IN3O2/c14-11-6-16-8-17(13(11)19)7-12(18)10-3-1-9(5-15)2-4-10/h1-4,6,8H,7H2
InChIKeyLCJSNBHRGGQHBO-UHFFFAOYSA-N
XLogP1.60
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.13
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile (CID 66309089) is 4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile is N#Cc1ccc(C(=O)Cn2cncc(I)c2=O)cc1.
What is the InChIKey of 4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile?
The InChIKey is LCJSNBHRGGQHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8IN3O2/c14-11-6-16-8-17(13(11)19)7-12(18)10-3-1-9(5-15)2-4-10/h1-4,6,8H,7H2.
What are the key properties of 4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile?
4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile has a molecular weight of 365.13 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile is sourced from PubChem (CID 66309089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).