2-(4-fluoro-3-nitrophenyl)butanenitrile

C10H9FN2O2 — CID 130303070

IUPAC2-(4-fluoro-3-nitrophenyl)butanenitrile
SMILESCCC(C#N)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9FN2O2/c1-2-7(6-12)8-3-4-9(11)10(5-8)13(14)15/h3-5,7H,2H2,1H3
InChIKeyHOIYVRWLBZDEAN-UHFFFAOYSA-N
MW208.19 g/mol
LogP2.75
Rot. Bonds3

About 2-(4-fluoro-3-nitrophenyl)butanenitrile

2-(4-fluoro-3-nitrophenyl)butanenitrile (PubChem CID 130303070) has the molecular formula C10H9FN2O2 and a molecular weight of 208.19 g/mol. Its IUPAC name is 2-(4-fluoro-3-nitrophenyl)butanenitrile.

Molecular Properties

Compound Name2-(4-fluoro-3-nitrophenyl)butanenitrile
PubChem CID130303070
Molecular FormulaC10H9FN2O2
Molecular Weight208.19 g/mol
Exact Mass208.06
IUPAC Name2-(4-fluoro-3-nitrophenyl)butanenitrile
SMILESCCC(C#N)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9FN2O2/c1-2-7(6-12)8-3-4-9(11)10(5-8)13(14)15/h3-5,7H,2H2,1H3
InChIKeyHOIYVRWLBZDEAN-UHFFFAOYSA-N
XLogP2.75
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(4-fluoro-3-nitrophenyl)propan-1-amine
CID 55272353
(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile
CID 131558946
(1S)-1-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131625230
1-(4-fluoro-3-nitrophenyl)ethanamine
CID 55283100
2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile
CID 116987688
(1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine
CID 66511172
N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide
CID 55101211
(4-fluoro-3-nitrophenyl)-methoxymethanol
CID 174484275
2-chloro-2-(4-fluoro-3-nitrophenyl)-N,N-dimethylethanamine
CID 82215444
(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248708
(1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine
CID 171206979
(2R)-2-amino-2-(4-fluoro-3-nitrophenyl)ethanol;hydrochloride
CID 171226598

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-nitrophenyl)butanenitrile?
The IUPAC name of 2-(4-fluoro-3-nitrophenyl)butanenitrile (CID 130303070) is 2-(4-fluoro-3-nitrophenyl)butanenitrile.
What is the SMILES notation for 2-(4-fluoro-3-nitrophenyl)butanenitrile?
The canonical SMILES for 2-(4-fluoro-3-nitrophenyl)butanenitrile is CCC(C#N)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-fluoro-3-nitrophenyl)butanenitrile?
The InChIKey is HOIYVRWLBZDEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O2/c1-2-7(6-12)8-3-4-9(11)10(5-8)13(14)15/h3-5,7H,2H2,1H3.
What are the key properties of 2-(4-fluoro-3-nitrophenyl)butanenitrile?
2-(4-fluoro-3-nitrophenyl)butanenitrile has a molecular weight of 208.19 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-nitrophenyl)butanenitrile is sourced from PubChem (CID 130303070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).