3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile

C10H9BrFN3O3 — CID 103483989

IUPAC3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile
SMILESCNC(C#N)COc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrFN3O3/c1-14-6(4-13)5-18-10-3-8(12)7(11)2-9(10)15(16)17/h2-3,6,14H,5H2,1H3
InChIKeyXPOCUUWASFNQQN-UHFFFAOYSA-N
MW318.10 g/mol
LogP1.99
Rot. Bonds5

About 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile

3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile (PubChem CID 103483989) has the molecular formula C10H9BrFN3O3 and a molecular weight of 318.10 g/mol. Its IUPAC name is 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile.

Molecular Properties

Compound Name3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile
PubChem CID103483989
Molecular FormulaC10H9BrFN3O3
Molecular Weight318.10 g/mol
Exact Mass316.98
IUPAC Name3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile
SMILESCNC(C#N)COc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrFN3O3/c1-14-6(4-13)5-18-10-3-8(12)7(11)2-9(10)15(16)17/h2-3,6,14H,5H2,1H3
InChIKeyXPOCUUWASFNQQN-UHFFFAOYSA-N
XLogP1.99
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.10
LogP ≤ 51.99
H-Bond Donors ≤ 51
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

methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate
CID 103484044
2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 66110128
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol
CID 103484405
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]pentane-1-thiol
CID 103484366
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603
2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 116739714
3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine
CID 103483520
2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile
CID 103484010
1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one
CID 103483442
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid
CID 103484038

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile?
The IUPAC name of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile (CID 103483989) is 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile.
What is the SMILES notation for 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile?
The canonical SMILES for 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile is CNC(C#N)COc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile?
The InChIKey is XPOCUUWASFNQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3O3/c1-14-6(4-13)5-18-10-3-8(12)7(11)2-9(10)15(16)17/h2-3,6,14H,5H2,1H3.
What are the key properties of 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile?
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile has a molecular weight of 318.10 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile is sourced from PubChem (CID 103483989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).