2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile

C8H6FN3O2 — CID 131333863

IUPAC2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile
SMILESN#CCc1ccc(N)c([N+](=O)[O-])c1F
InChIInChI=1S/C8H6FN3O2/c9-7-5(3-4-10)1-2-6(11)8(7)12(13)14/h1-2H,3,11H2
InChIKeyCVQUOYKKFIUYCZ-UHFFFAOYSA-N
MW195.15 g/mol
LogP1.38
Rot. Bonds2

About 2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile

2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile (PubChem CID 131333863) has the molecular formula C8H6FN3O2 and a molecular weight of 195.15 g/mol. Its IUPAC name is 2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile
PubChem CID131333863
Molecular FormulaC8H6FN3O2
Molecular Weight195.15 g/mol
Exact Mass195.04
IUPAC Name2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile
SMILESN#CCc1ccc(N)c([N+](=O)[O-])c1F
InChIInChI=1S/C8H6FN3O2/c9-7-5(3-4-10)1-2-6(11)8(7)12(13)14/h1-2H,3,11H2
InChIKeyCVQUOYKKFIUYCZ-UHFFFAOYSA-N
XLogP1.38
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.15
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile
CID 171007184
2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetonitrile
CID 130106902
2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile
CID 130069827
2-(3-amino-4-bromo-2-fluorophenyl)acetonitrile
CID 131368314
2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile
CID 130784527
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
2-[6-amino-4-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile
CID 119022096
2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile
CID 130870239
3-amino-2-(cyanomethyl)-6-nitrobenzonitrile
CID 171014437
1-(chloromethyl)-2,4-difluoro-3-nitrobenzene
CID 67924530
(2,4-difluoro-3-nitrophenyl)methanol
CID 118991228

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile?
The IUPAC name of 2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile (CID 131333863) is 2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile is N#CCc1ccc(N)c([N+](=O)[O-])c1F.
What is the InChIKey of 2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile?
The InChIKey is CVQUOYKKFIUYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN3O2/c9-7-5(3-4-10)1-2-6(11)8(7)12(13)14/h1-2H,3,11H2.
What are the key properties of 2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile?
2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile has a molecular weight of 195.15 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile is sourced from PubChem (CID 131333863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).