5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile

C14H8BrFN2O3 — CID 115980595

IUPAC5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
SMILESN#Cc1cc(Br)ccc1OCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8BrFN2O3/c15-11-1-2-14(10(5-11)7-17)21-8-9-3-12(16)6-13(4-9)18(19)20/h1-6H,8H2
InChIKeyIJTMNBSDOOTWMJ-UHFFFAOYSA-N
MW351.13 g/mol
LogP3.95
Rot. Bonds4

About 5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile

5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile (PubChem CID 115980595) has the molecular formula C14H8BrFN2O3 and a molecular weight of 351.13 g/mol. Its IUPAC name is 5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
PubChem CID115980595
Molecular FormulaC14H8BrFN2O3
Molecular Weight351.13 g/mol
Exact Mass349.97
IUPAC Name5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
SMILESN#Cc1cc(Br)ccc1OCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8BrFN2O3/c15-11-1-2-14(10(5-11)7-17)21-8-9-3-12(16)6-13(4-9)18(19)20/h1-6H,8H2
InChIKeyIJTMNBSDOOTWMJ-UHFFFAOYSA-N
XLogP3.95
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.13
LogP ≤ 53.95
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-chloro-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
CID 115980594
3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
CID 107670429
4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene
CID 107691619
4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline
CID 115981173
2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene
CID 105404309
3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzaldehyde
CID 107689434
5-bromo-2-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 80698460
2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylbenzene
CID 107662043
4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698497
[3-chloro-4-[(3-fluoro-5-nitrophenyl)methoxy]phenyl]methanol
CID 115980729
1-[(3-fluoro-5-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 103432395
2-[(3-fluoro-5-nitrophenyl)methoxy]benzaldehyde
CID 115980639

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile?
The IUPAC name of 5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile (CID 115980595) is 5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile?
The canonical SMILES for 5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile is N#Cc1cc(Br)ccc1OCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile?
The InChIKey is IJTMNBSDOOTWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrFN2O3/c15-11-1-2-14(10(5-11)7-17)21-8-9-3-12(16)6-13(4-9)18(19)20/h1-6H,8H2.
What are the key properties of 5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile?
5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile has a molecular weight of 351.13 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile is sourced from PubChem (CID 115980595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).