5-(4,5-dichloro-6-oxopyrimidin-1-yl)pentanenitrile

C9H9Cl2N3O — CID 114582917

IUPAC5-(4,5-dichloro-6-oxopyrimidin-1-yl)pentanenitrile
SMILESN#CCCCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H9Cl2N3O/c10-7-8(11)13-6-14(9(7)15)5-3-1-2-4-12/h6H,1-3,5H2
InChIKeyGJYSGQRBGDZVJN-UHFFFAOYSA-N
MW246.10 g/mol
LogP2.24
Rot. Bonds4

About 5-(4,5-dichloro-6-oxopyrimidin-1-yl)pentanenitrile

5-(4,5-dichloro-6-oxopyrimidin-1-yl)pentanenitrile (PubChem CID 114582917) has the molecular formula C9H9Cl2N3O and a molecular weight of 246.10 g/mol. Its IUPAC name is 5-(4,5-dichloro-6-oxopyrimidin-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(4,5-dichloro-6-oxopyrimidin-1-yl)pentanenitrile
PubChem CID114582917
Molecular FormulaC9H9Cl2N3O
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name5-(4,5-dichloro-6-oxopyrimidin-1-yl)pentanenitrile
SMILESN#CCCCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H9Cl2N3O/c10-7-8(11)13-6-14(9(7)15)5-3-1-2-4-12/h6H,1-3,5H2
InChIKeyGJYSGQRBGDZVJN-UHFFFAOYSA-N
XLogP2.24
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4,5-Dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713684
5,6-Dichloro-3-pentan-2-ylpyrimidin-4-one
CID 107885728
5,6-Dichloro-3-decylpyrimidin-4-one
CID 113604356
5-(4-Chloro-6-oxopyrimidin-1-yl)pentanenitrile
CID 114582048
4-(4-Chloro-6-oxopyrimidin-1-yl)butanenitrile
CID 114582091
5,6-Dichloro-3-pentylpyrimidin-4-one
CID 114582900
5,6-Dichloro-3-octylpyrimidin-4-one
CID 114582901
5,6-Dichloro-3-cyclohexylpyrimidin-4-one
CID 114582906
4-(4,5-Dichloro-6-oxopyrimidin-1-yl)butanenitrile
CID 114582960
5,6-Dichloro-3-(2-methylpentyl)pyrimidin-4-one
CID 114582971
5,6-Dichloro-3-(2-piperidin-1-ylethyl)pyrimidin-4-one
CID 114582977
5,6-Dichloro-3-cyclopentylpyrimidin-4-one
CID 114582987

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dichloro-6-oxopyrimidin-1-yl)pentanenitrile?
The IUPAC name of 5-(4,5-dichloro-6-oxopyrimidin-1-yl)pentanenitrile (CID 114582917) is 5-(4,5-dichloro-6-oxopyrimidin-1-yl)pentanenitrile.
What is the SMILES notation for 5-(4,5-dichloro-6-oxopyrimidin-1-yl)pentanenitrile?
The canonical SMILES for 5-(4,5-dichloro-6-oxopyrimidin-1-yl)pentanenitrile is N#CCCCCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5-(4,5-dichloro-6-oxopyrimidin-1-yl)pentanenitrile?
The InChIKey is GJYSGQRBGDZVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N3O/c10-7-8(11)13-6-14(9(7)15)5-3-1-2-4-12/h6H,1-3,5H2.
What are the key properties of 5-(4,5-dichloro-6-oxopyrimidin-1-yl)pentanenitrile?
5-(4,5-dichloro-6-oxopyrimidin-1-yl)pentanenitrile has a molecular weight of 246.10 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dichloro-6-oxopyrimidin-1-yl)pentanenitrile is sourced from PubChem (CID 114582917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).