2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile

C9H7FN2O2 — CID 130968367

IUPAC2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile
SMILESCc1cc(F)c(CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7FN2O2/c1-6-4-8(10)7(2-3-11)5-9(6)12(13)14/h4-5H,2H2,1H3
InChIKeyRUSXFFGUNNDMSX-UHFFFAOYSA-N
MW194.16 g/mol
LogP2.11
Rot. Bonds2

About 2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile

2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile (PubChem CID 130968367) has the molecular formula C9H7FN2O2 and a molecular weight of 194.16 g/mol. Its IUPAC name is 2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile
PubChem CID130968367
Molecular FormulaC9H7FN2O2
Molecular Weight194.16 g/mol
Exact Mass194.05
IUPAC Name2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile
SMILESCc1cc(F)c(CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7FN2O2/c1-6-4-8(10)7(2-3-11)5-9(6)12(13)14/h4-5H,2H2,1H3
InChIKeyRUSXFFGUNNDMSX-UHFFFAOYSA-N
XLogP2.11
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 52.11
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

2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile
CID 171031484
(2-fluoro-4-methyl-5-nitrophenyl)methanamine
CID 131056315
2-fluoro-4-methyl-5-nitrobenzonitrile
CID 59089198
1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene
CID 67175932
2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile
CID 117299777
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
2-(aminomethyl)-5-methyl-4-nitrobenzonitrile
CID 171024256
2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile
CID 171013781
1-ethyl-2,4-dimethyl-5-nitrobenzene
CID 20695705
2-(4-fluoro-2,6-dinitrophenyl)acetonitrile
CID 53399258
2-(2,4-difluoro-6-nitrophenyl)acetonitrile
CID 119024673
2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
CID 171031416

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile?
The IUPAC name of 2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile (CID 130968367) is 2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile is Cc1cc(F)c(CC#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile?
The InChIKey is RUSXFFGUNNDMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2/c1-6-4-8(10)7(2-3-11)5-9(6)12(13)14/h4-5H,2H2,1H3.
What are the key properties of 2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile?
2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile has a molecular weight of 194.16 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile is sourced from PubChem (CID 130968367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).