2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile

C14H8BrFN2O3 — CID 107903539

IUPAC2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1COc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C14H8BrFN2O3/c15-14-12(18(19)20)2-1-3-13(14)21-8-10-6-11(16)5-4-9(10)7-17/h1-6H,8H2
InChIKeyNBLUCHMKAIGBET-UHFFFAOYSA-N
MW351.13 g/mol
LogP3.95
Rot. Bonds4

About 2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile

2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile (PubChem CID 107903539) has the molecular formula C14H8BrFN2O3 and a molecular weight of 351.13 g/mol. Its IUPAC name is 2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile
PubChem CID107903539
Molecular FormulaC14H8BrFN2O3
Molecular Weight351.13 g/mol
Exact Mass349.97
IUPAC Name2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1COc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C14H8BrFN2O3/c15-14-12(18(19)20)2-1-3-13(14)21-8-10-6-11(16)5-4-9(10)7-17/h1-6H,8H2
InChIKeyNBLUCHMKAIGBET-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

2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline
CID 107352443
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
5-fluoro-2-(2-nitrophenoxy)benzonitrile
CID 63668372
4-bromo-2-(2-bromo-3-nitrophenoxy)benzonitrile
CID 114902541
4-chloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile
CID 107349534
2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906213
2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 47214179
4-fluoro-2-[(1-oxo-2,3-dihydroinden-4-yl)oxymethyl]benzonitrile
CID 103759988
2-[(2-bromo-4-formylphenoxy)methyl]-4-fluorobenzonitrile
CID 103760238
3-fluoro-4-[(5-fluoro-2-nitrophenyl)methoxy]benzonitrile
CID 103792151
2-fluoro-3-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 103886701
[2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitrophenyl]hydrazine
CID 107353395

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile (CID 107903539) is 2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1COc1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of 2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile?
The InChIKey is NBLUCHMKAIGBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrFN2O3/c15-14-12(18(19)20)2-1-3-13(14)21-8-10-6-11(16)5-4-9(10)7-17/h1-6H,8H2.
What are the key properties of 2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile?
2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile 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 2-[(2-bromo-3-nitrophenoxy)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107903539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).