2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile

C14H6FN3O3 — CID 115501499

IUPAC2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile
SMILESN#Cc1cc(Oc2cccc(F)c2C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H6FN3O3/c15-12-2-1-3-14(11(12)8-17)21-10-4-5-13(18(19)20)9(6-10)7-16/h1-6H
InChIKeyQVRVMRSTTWCWGQ-UHFFFAOYSA-N
MW283.22 g/mol
LogP3.27
Rot. Bonds3

About 2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile

2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile (PubChem CID 115501499) has the molecular formula C14H6FN3O3 and a molecular weight of 283.22 g/mol. Its IUPAC name is 2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile
PubChem CID115501499
Molecular FormulaC14H6FN3O3
Molecular Weight283.22 g/mol
Exact Mass283.04
IUPAC Name2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile
SMILESN#Cc1cc(Oc2cccc(F)c2C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H6FN3O3/c15-12-2-1-3-14(11(12)8-17)21-10-4-5-13(18(19)20)9(6-10)7-16/h1-6H
InChIKeyQVRVMRSTTWCWGQ-UHFFFAOYSA-N
XLogP3.27
TPSA99.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.22
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-cyano-3-fluorophenoxy)-6-fluorobenzonitrile
CID 78952780
5-(2-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500593
5-(2-iodophenoxy)-2-nitrobenzonitrile
CID 115500025
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile
CID 78916032
5-(3-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500594
3-(2-cyano-3-fluorophenoxy)benzoic acid
CID 63943454
2-bromo-6-(3-chloro-4-nitrophenoxy)benzonitrile
CID 114881660
2-chloro-6-[3-(difluoromethoxy)-4-nitrophenoxy]benzonitrile
CID 133428157
2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile
CID 133391512
2-(3-chlorophenoxy)-6-fluorobenzonitrile
CID 24777412
2-(4-aminophenoxy)-6-fluorobenzonitrile
CID 43609010

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile?
The IUPAC name of 2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile (CID 115501499) is 2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile?
The canonical SMILES for 2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile is N#Cc1cc(Oc2cccc(F)c2C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile?
The InChIKey is QVRVMRSTTWCWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6FN3O3/c15-12-2-1-3-14(11(12)8-17)21-10-4-5-13(18(19)20)9(6-10)7-16/h1-6H.
What are the key properties of 2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile?
2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile has a molecular weight of 283.22 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile is sourced from PubChem (CID 115501499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).