5-(5-iodo-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile

C11H14IN3O — CID 66310780

IUPAC5-(5-iodo-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCn1cncc(I)c1=O
InChIInChI=1S/C11H14IN3O/c1-11(2,7-13)4-3-5-15-8-14-6-9(12)10(15)16/h6,8H,3-5H2,1-2H3
InChIKeyNAJFMOINJOFHTD-UHFFFAOYSA-N
MW331.16 g/mol
LogP2.18
Rot. Bonds4

About 5-(5-iodo-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile

5-(5-iodo-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile (PubChem CID 66310780) has the molecular formula C11H14IN3O and a molecular weight of 331.16 g/mol. Its IUPAC name is 5-(5-iodo-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(5-iodo-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
PubChem CID66310780
Molecular FormulaC11H14IN3O
Molecular Weight331.16 g/mol
Exact Mass331.02
IUPAC Name5-(5-iodo-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCn1cncc(I)c1=O
InChIInChI=1S/C11H14IN3O/c1-11(2,7-13)4-3-5-15-8-14-6-9(12)10(15)16/h6,8H,3-5H2,1-2H3
InChIKeyNAJFMOINJOFHTD-UHFFFAOYSA-N
XLogP2.18
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-iodo-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(5-iodo-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile (CID 66310780) is 5-(5-iodo-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(5-iodo-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(5-iodo-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCn1cncc(I)c1=O.
What is the InChIKey of 5-(5-iodo-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The InChIKey is NAJFMOINJOFHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3O/c1-11(2,7-13)4-3-5-15-8-14-6-9(12)10(15)16/h6,8H,3-5H2,1-2H3.
What are the key properties of 5-(5-iodo-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
5-(5-iodo-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile has a molecular weight of 331.16 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-iodo-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 66310780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).