3-nitro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile

C13H6F3N3O2 — CID 134627330

IUPAC3-nitro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ncc(-c2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H6F3N3O2/c14-13(15,16)10-3-1-8(2-4-10)9-5-12(19(20)21)11(6-17)18-7-9/h1-5,7H
InChIKeyMSANOIXXEXRSHL-UHFFFAOYSA-N
MW293.20 g/mol
LogP3.55
Rot. Bonds2

About 3-nitro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile

3-nitro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile (PubChem CID 134627330) has the molecular formula C13H6F3N3O2 and a molecular weight of 293.20 g/mol. Its IUPAC name is 3-nitro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-nitro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
PubChem CID134627330
Molecular FormulaC13H6F3N3O2
Molecular Weight293.20 g/mol
Exact Mass293.04
IUPAC Name3-nitro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ncc(-c2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H6F3N3O2/c14-13(15,16)10-3-1-8(2-4-10)9-5-12(19(20)21)11(6-17)18-7-9/h1-5,7H
InChIKeyMSANOIXXEXRSHL-UHFFFAOYSA-N
XLogP3.55
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
The IUPAC name of 3-nitro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile (CID 134627330) is 3-nitro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-nitro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-nitro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile is N#Cc1ncc(-c2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
The InChIKey is MSANOIXXEXRSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N3O2/c14-13(15,16)10-3-1-8(2-4-10)9-5-12(19(20)21)11(6-17)18-7-9/h1-5,7H.
What are the key properties of 3-nitro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile?
3-nitro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile has a molecular weight of 293.20 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 134627330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).