4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile

C14H9FN2O3 — CID 51892162

IUPAC4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H9FN2O3/c1-9-6-10(8-16)2-4-13(9)20-14-5-3-11(17(18)19)7-12(14)15/h2-7H,1H3
InChIKeyCVMNLTLKRQJFQO-UHFFFAOYSA-N
MW272.24 g/mol
LogP3.71
Rot. Bonds3

About 4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile

4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile (PubChem CID 51892162) has the molecular formula C14H9FN2O3 and a molecular weight of 272.24 g/mol. Its IUPAC name is 4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile
PubChem CID51892162
Molecular FormulaC14H9FN2O3
Molecular Weight272.24 g/mol
Exact Mass272.06
IUPAC Name4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H9FN2O3/c1-9-6-10(8-16)2-4-13(9)20-14-5-3-11(17(18)19)7-12(14)15/h2-7H,1H3
InChIKeyCVMNLTLKRQJFQO-UHFFFAOYSA-N
XLogP3.71
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-(2-cyano-4-nitrophenoxy)-3-fluorobenzonitrile
CID 103792103
1-(2-fluoro-4-nitrophenoxy)-2,4-dimethylbenzene
CID 101232592
4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile
CID 63180886
4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile
CID 107670147
4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
CID 63992371
3-methyl-4-(3-nitrophenoxy)benzonitrile
CID 54915744
4-(2-fluorophenoxy)-3-methylbenzonitrile
CID 54934331
4-fluoro-3-[(2-methyl-4-nitrophenoxy)methyl]benzonitrile
CID 115766244
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
CID 43657467
2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile
CID 107545863
3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 107665695

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile?
The IUPAC name of 4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile (CID 51892162) is 4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile.
What is the SMILES notation for 4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile?
The canonical SMILES for 4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile is Cc1cc(C#N)ccc1Oc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile?
The InChIKey is CVMNLTLKRQJFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O3/c1-9-6-10(8-16)2-4-13(9)20-14-5-3-11(17(18)19)7-12(14)15/h2-7H,1H3.
What are the key properties of 4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile?
4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile has a molecular weight of 272.24 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile is sourced from PubChem (CID 51892162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).