3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile

C10H4F3N3O2 — CID 170996563

IUPAC3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile
SMILESN#CCc1cc(C#N)cc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H4F3N3O2/c11-10(12,13)8-4-6(5-15)3-7(1-2-14)9(8)16(17)18/h3-4H,1H2
InChIKeyPIIYBBHAGKHXMI-UHFFFAOYSA-N
MW255.15 g/mol
LogP2.55
Rot. Bonds2

About 3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile

3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile (PubChem CID 170996563) has the molecular formula C10H4F3N3O2 and a molecular weight of 255.15 g/mol. Its IUPAC name is 3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile
PubChem CID170996563
Molecular FormulaC10H4F3N3O2
Molecular Weight255.15 g/mol
Exact Mass255.03
IUPAC Name3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile
SMILESN#CCc1cc(C#N)cc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H4F3N3O2/c11-10(12,13)8-4-6(5-15)3-7(1-2-14)9(8)16(17)18/h3-4H,1H2
InChIKeyPIIYBBHAGKHXMI-UHFFFAOYSA-N
XLogP2.55
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitro-4-(trifluoromethyl)benzonitrile
CID 170996488
3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
CID 162523451
2-[3-formyl-2-nitro-5-(trifluoromethyl)phenyl]acetonitrile
CID 171015776
2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 169121731
2-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile
CID 53403678
2-[2-formyl-5-nitro-3-(trifluoromethyl)phenyl]acetonitrile
CID 171015508
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile
CID 171031354
3-(cyanomethyl)-5-formyl-4-(trifluoromethyl)benzonitrile
CID 171031221
3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile
CID 171019295
1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene
CID 134623535
2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133095862

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile (CID 170996563) is 3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile is N#CCc1cc(C#N)cc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile?
The InChIKey is PIIYBBHAGKHXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3N3O2/c11-10(12,13)8-4-6(5-15)3-7(1-2-14)9(8)16(17)18/h3-4H,1H2.
What are the key properties of 3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile?
3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile has a molecular weight of 255.15 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170996563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).