2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile

C14H9FN2O3 — CID 78952676

IUPAC2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C14H9FN2O3/c15-14-7-13(5-4-11(14)8-16)20-9-10-2-1-3-12(6-10)17(18)19/h1-7H,9H2
InChIKeyIPHRXNJIWZDSFX-UHFFFAOYSA-N
MW272.24 g/mol
LogP3.18
Rot. Bonds4

About 2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile

2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile (PubChem CID 78952676) has the molecular formula C14H9FN2O3 and a molecular weight of 272.24 g/mol. Its IUPAC name is 2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile
PubChem CID78952676
Molecular FormulaC14H9FN2O3
Molecular Weight272.24 g/mol
Exact Mass272.06
IUPAC Name2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C14H9FN2O3/c15-14-7-13(5-4-11(14)8-16)20-9-10-2-1-3-12(6-10)17(18)19/h1-7H,9H2
InChIKeyIPHRXNJIWZDSFX-UHFFFAOYSA-N
XLogP3.18
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 53.18
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

2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile
CID 91863696
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
[3-[(3-nitrophenyl)methoxy]phenyl]methanamine
CID 60880181
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
3-methoxy-2-[(3-nitrophenyl)methoxy]benzonitrile
CID 2973917
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
CID 83132951
4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride
CID 43108766

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile?
The IUPAC name of 2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile (CID 78952676) is 2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile?
The canonical SMILES for 2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile is N#Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1F.
What is the InChIKey of 2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile?
The InChIKey is IPHRXNJIWZDSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O3/c15-14-7-13(5-4-11(14)8-16)20-9-10-2-1-3-12(6-10)17(18)19/h1-7H,9H2.
What are the key properties of 2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile?
2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile has a molecular weight of 272.24 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile is sourced from PubChem (CID 78952676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).