5-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)pentanenitrile

C9H9ClIN3O — CID 114583770

IUPAC5-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)pentanenitrile
SMILESN#CCCCCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C9H9ClIN3O/c10-8-7(11)9(15)14(6-13-8)5-3-1-2-4-12/h6H,1-3,5H2
InChIKeyKPPPFESRYDQASX-UHFFFAOYSA-N
MW337.55 g/mol
LogP2.20
Rot. Bonds4

About 5-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)pentanenitrile

5-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)pentanenitrile (PubChem CID 114583770) has the molecular formula C9H9ClIN3O and a molecular weight of 337.55 g/mol. Its IUPAC name is 5-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)pentanenitrile
PubChem CID114583770
Molecular FormulaC9H9ClIN3O
Molecular Weight337.55 g/mol
Exact Mass336.95
IUPAC Name5-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)pentanenitrile
SMILESN#CCCCCn1cnc(Cl)c(I)c1=O
InChIInChI=1S/C9H9ClIN3O/c10-8-7(11)9(15)14(6-13-8)5-3-1-2-4-12/h6H,1-3,5H2
InChIKeyKPPPFESRYDQASX-UHFFFAOYSA-N
XLogP2.20
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.55
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)pentanenitrile?
The IUPAC name of 5-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)pentanenitrile (CID 114583770) is 5-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)pentanenitrile.
What is the SMILES notation for 5-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)pentanenitrile?
The canonical SMILES for 5-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)pentanenitrile is N#CCCCCn1cnc(Cl)c(I)c1=O.
What is the InChIKey of 5-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)pentanenitrile?
The InChIKey is KPPPFESRYDQASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClIN3O/c10-8-7(11)9(15)14(6-13-8)5-3-1-2-4-12/h6H,1-3,5H2.
What are the key properties of 5-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)pentanenitrile?
5-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)pentanenitrile has a molecular weight of 337.55 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)pentanenitrile is sourced from PubChem (CID 114583770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).