2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetonitrile

C6H3Cl2N3O — CID 114582897

IUPAC2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetonitrile
SMILESN#CCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C6H3Cl2N3O/c7-4-5(8)10-3-11(2-1-9)6(4)12/h3H,2H2
InChIKeyNOXGCJXNTYYSKU-UHFFFAOYSA-N
MW204.02 g/mol
LogP1.07
Rot. Bonds1

About 2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetonitrile

2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetonitrile (PubChem CID 114582897) has the molecular formula C6H3Cl2N3O and a molecular weight of 204.02 g/mol. Its IUPAC name is 2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetonitrile
PubChem CID114582897
Molecular FormulaC6H3Cl2N3O
Molecular Weight204.02 g/mol
Exact Mass202.97
IUPAC Name2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetonitrile
SMILESN#CCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C6H3Cl2N3O/c7-4-5(8)10-3-11(2-1-9)6(4)12/h3H,2H2
InChIKeyNOXGCJXNTYYSKU-UHFFFAOYSA-N
XLogP1.07
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.02
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-Dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114582912
5,6-Dichloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114582924
5,6-Dichloro-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 114583076
5,6-Dichloro-3-(2-fluoroethyl)pyrimidin-4-one
CID 114583172
5,6-Dichloro-3-(3-fluoropropyl)pyrimidin-4-one
CID 114583250
2-(4-Chloro-6-oxopyrimidin-1-yl)acetonitrile
CID 114582029
5,6-Dichloro-3-prop-2-enylpyrimidin-4-one
CID 114582898
4-(4,5-Dichloro-6-oxopyrimidin-1-yl)butanenitrile
CID 114582960
5,6-Dichloro-3-[2-(diethylamino)ethyl]pyrimidin-4-one
CID 114582970
5,6-Dichloro-3-prop-2-ynylpyrimidin-4-one
CID 114583014
5,6-Dichloro-3-(2-chloroprop-2-enyl)pyrimidin-4-one
CID 114583017
2-(4,5-Dichloro-6-oxopyrimidin-1-yl)propanenitrile
CID 114583067

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetonitrile?
The IUPAC name of 2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetonitrile (CID 114582897) is 2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetonitrile?
The canonical SMILES for 2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetonitrile is N#CCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetonitrile?
The InChIKey is NOXGCJXNTYYSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2N3O/c7-4-5(8)10-3-11(2-1-9)6(4)12/h3H,2H2.
What are the key properties of 2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetonitrile?
2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetonitrile has a molecular weight of 204.02 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetonitrile is sourced from PubChem (CID 114582897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).