2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carbonitrile

C11H4F2N4O3 — CID 107545938

IUPAC2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Oc2cc(F)c([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C11H4F2N4O3/c12-7-4-10(8(13)3-9(7)17(18)19)20-11-15-2-1-6(5-14)16-11/h1-4H
InChIKeyJGYYVXXDRWDBOA-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.33
Rot. Bonds3

About 2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carbonitrile

2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carbonitrile (PubChem CID 107545938) has the molecular formula C11H4F2N4O3 and a molecular weight of 278.17 g/mol. Its IUPAC name is 2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carbonitrile
PubChem CID107545938
Molecular FormulaC11H4F2N4O3
Molecular Weight278.17 g/mol
Exact Mass278.03
IUPAC Name2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Oc2cc(F)c([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C11H4F2N4O3/c12-7-4-10(8(13)3-9(7)17(18)19)20-11-15-2-1-6(5-14)16-11/h1-4H
InChIKeyJGYYVXXDRWDBOA-UHFFFAOYSA-N
XLogP2.33
TPSA101.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile
CID 107545722
2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carboximidamide
CID 107551129
2-bromo-4-(2,5-difluoro-4-nitrophenoxy)benzonitrile
CID 107277045
2-(2,6-dichloro-4-nitrophenoxy)pyrimidine-4-carbonitrile
CID 107545900
2-(2,6-dibromo-4-nitrophenoxy)pyrimidine-4-carbonitrile
CID 107545902
5-chloro-2-(2,5-difluoro-4-nitrophenoxy)pyridine
CID 66234348
2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile
CID 107545863
2-(2-bromo-4-methoxyphenoxy)pyrimidine-4-carbonitrile
CID 107546049
3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile
CID 114416620
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridine-4-carbonitrile
CID 114416641
2-(5-methoxy-2-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile
CID 107546076

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carbonitrile (CID 107545938) is 2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carbonitrile is N#Cc1ccnc(Oc2cc(F)c([N+](=O)[O-])cc2F)n1.
What is the InChIKey of 2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carbonitrile?
The InChIKey is JGYYVXXDRWDBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F2N4O3/c12-7-4-10(8(13)3-9(7)17(18)19)20-11-15-2-1-6(5-14)16-11/h1-4H.
What are the key properties of 2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carbonitrile?
2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carbonitrile has a molecular weight of 278.17 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluoro-4-nitrophenoxy)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107545938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).