3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile

C9H5F3N2O2 — CID 174554770

IUPAC3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile
SMILESCc1ccc(C(F)(F)F)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H5F3N2O2/c1-5-2-3-7(9(10,11)12)6(4-13)8(5)14(15)16/h2-3H,1H3
InChIKeyMMNROGIGRGEGMS-UHFFFAOYSA-N
MW230.14 g/mol
LogP2.79
Rot. Bonds1

About 3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile

3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile (PubChem CID 174554770) has the molecular formula C9H5F3N2O2 and a molecular weight of 230.14 g/mol. Its IUPAC name is 3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile
PubChem CID174554770
Molecular FormulaC9H5F3N2O2
Molecular Weight230.14 g/mol
Exact Mass230.03
IUPAC Name3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile
SMILESCc1ccc(C(F)(F)F)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H5F3N2O2/c1-5-2-3-7(9(10,11)12)6(4-13)8(5)14(15)16/h2-3H,1H3
InChIKeyMMNROGIGRGEGMS-UHFFFAOYSA-N
XLogP2.79
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 52.79
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

methyl 3-cyano-2-nitro-4-(trifluoromethyl)benzoate
CID 134648102
2-bromo-3-nitro-6-(trifluoromethyl)benzonitrile
CID 171000294
3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 131370733
2-(bromomethyl)-1-methyl-3-nitro-4-(trifluoromethyl)benzene
CID 131325567
2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride
CID 131531171
2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride
CID 172969060
2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile
CID 170996042
6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 170996403
2-(bromomethyl)-3-nitro-6-(trifluoromethyl)benzonitrile
CID 171024635
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
[2-nitro-3,6-bis(trifluoromethyl)phenyl]methanol
CID 134638915
methyl 3-cyano-2-nitro-6-(trifluoromethyl)benzoate
CID 134648105

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile (CID 174554770) is 3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile is Cc1ccc(C(F)(F)F)c(C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile?
The InChIKey is MMNROGIGRGEGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O2/c1-5-2-3-7(9(10,11)12)6(4-13)8(5)14(15)16/h2-3H,1H3.
What are the key properties of 3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile?
3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile has a molecular weight of 230.14 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 174554770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).