4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile

C11H4ClFN4O3 — CID 79081523

IUPAC4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2nc(Cl)ncc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H4ClFN4O3/c12-11-15-5-7(13)10(16-11)20-9-2-1-6(4-14)3-8(9)17(18)19/h1-3,5H
InChIKeyFQKXDDGHBIYKKH-UHFFFAOYSA-N
MW294.63 g/mol
LogP2.84
Rot. Bonds3

About 4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile

4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile (PubChem CID 79081523) has the molecular formula C11H4ClFN4O3 and a molecular weight of 294.63 g/mol. Its IUPAC name is 4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile
PubChem CID79081523
Molecular FormulaC11H4ClFN4O3
Molecular Weight294.63 g/mol
Exact Mass294.00
IUPAC Name4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2nc(Cl)ncc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H4ClFN4O3/c12-11-15-5-7(13)10(16-11)20-9-2-1-6(4-14)3-8(9)17(18)19/h1-3,5H
InChIKeyFQKXDDGHBIYKKH-UHFFFAOYSA-N
XLogP2.84
TPSA101.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.63
LogP ≤ 52.84
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

3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 102749640
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
CID 43657467
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]-3-nitrobenzonitrile
CID 80872949
4-[[5-(chloromethyl)-3-methyl-2-pyridinyl]oxy]-3-nitrobenzonitrile
CID 80631592
4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 63736434
4-[(2-chloro-4-pyridinyl)oxy]-3-nitrobenzonitrile
CID 63778302
4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 80938626
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile
CID 169489135
4-(2-bromo-4-fluorophenoxy)-3-nitrobenzonitrile
CID 34040057
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile
CID 83118833

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile?
The IUPAC name of 4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile (CID 79081523) is 4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile.
What is the SMILES notation for 4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile?
The canonical SMILES for 4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile is N#Cc1ccc(Oc2nc(Cl)ncc2F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile?
The InChIKey is FQKXDDGHBIYKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4ClFN4O3/c12-11-15-5-7(13)10(16-11)20-9-2-1-6(4-14)3-8(9)17(18)19/h1-3,5H.
What are the key properties of 4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile?
4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile has a molecular weight of 294.63 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile is sourced from PubChem (CID 79081523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).