2-fluoro-4-methyl-5-nitrobenzonitrile

C8H5FN2O2 — CID 59089198

IUPAC2-fluoro-4-methyl-5-nitrobenzonitrile
SMILESCc1cc(F)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5FN2O2/c1-5-2-7(9)6(4-10)3-8(5)11(12)13/h2-3H,1H3
InChIKeyFSHNWWKZVLPEQS-UHFFFAOYSA-N
MW180.14 g/mol
LogP1.91
Rot. Bonds1

About 2-fluoro-4-methyl-5-nitrobenzonitrile

2-fluoro-4-methyl-5-nitrobenzonitrile (PubChem CID 59089198) has the molecular formula C8H5FN2O2 and a molecular weight of 180.14 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-fluoro-4-methyl-5-nitrobenzonitrile
PubChem CID59089198
Molecular FormulaC8H5FN2O2
Molecular Weight180.14 g/mol
Exact Mass180.03
IUPAC Name2-fluoro-4-methyl-5-nitrobenzonitrile
SMILESCc1cc(F)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5FN2O2/c1-5-2-7(9)6(4-10)3-8(5)11(12)13/h2-3H,1H3
InChIKeyFSHNWWKZVLPEQS-UHFFFAOYSA-N
XLogP1.91
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 51.91
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-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile
CID 130968367
4-cyano-5-fluoro-2-nitrobenzoic acid
CID 118460991
2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile
CID 171031484
2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile
CID 107928265
2-(aminomethyl)-5-methyl-4-nitrobenzonitrile
CID 171024256
2-fluoro-4-methyl-6-nitrobenzonitrile
CID 130981867
(2-fluoro-4-methyl-5-nitrophenyl)methanamine
CID 131056315
4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride
CID 118799381
3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile
CID 114416620
2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile
CID 107936143
3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridine-4-carbonitrile
CID 114416641
2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile
CID 103758838

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-5-nitrobenzonitrile?
The IUPAC name of 2-fluoro-4-methyl-5-nitrobenzonitrile (CID 59089198) is 2-fluoro-4-methyl-5-nitrobenzonitrile.
What is the SMILES notation for 2-fluoro-4-methyl-5-nitrobenzonitrile?
The canonical SMILES for 2-fluoro-4-methyl-5-nitrobenzonitrile is Cc1cc(F)c(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-4-methyl-5-nitrobenzonitrile?
The InChIKey is FSHNWWKZVLPEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN2O2/c1-5-2-7(9)6(4-10)3-8(5)11(12)13/h2-3H,1H3.
What are the key properties of 2-fluoro-4-methyl-5-nitrobenzonitrile?
2-fluoro-4-methyl-5-nitrobenzonitrile has a molecular weight of 180.14 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-5-nitrobenzonitrile is sourced from PubChem (CID 59089198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).