2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile

C8H4F3N3O2 — CID 133096198

IUPAC2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1cc([N+](=O)[O-])cnc1C(F)(F)F
InChIInChI=1S/C8H4F3N3O2/c9-8(10,11)7-5(1-2-12)3-6(4-13-7)14(15)16/h3-4H,1H2
InChIKeyFIZHKNZFIVWQEU-UHFFFAOYSA-N
MW231.13 g/mol
LogP2.07
Rot. Bonds2

About 2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile

2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile (PubChem CID 133096198) has the molecular formula C8H4F3N3O2 and a molecular weight of 231.13 g/mol. Its IUPAC name is 2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
PubChem CID133096198
Molecular FormulaC8H4F3N3O2
Molecular Weight231.13 g/mol
Exact Mass231.03
IUPAC Name2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1cc([N+](=O)[O-])cnc1C(F)(F)F
InChIInChI=1S/C8H4F3N3O2/c9-8(10,11)7-5(1-2-12)3-6(4-13-7)14(15)16/h3-4H,1H2
InChIKeyFIZHKNZFIVWQEU-UHFFFAOYSA-N
XLogP2.07
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 52.07
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-[3-(fluoromethyl)-5-nitro-2-pyridinyl]acetonitrile
CID 90443266
2-[5-amino-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 130663375
5-nitro-2-(trifluoromethyl)pyridine-3-thiol
CID 130923500
2-[4-nitro-6-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133095862
2-(cyanomethyl)-5-nitro-4-(trifluoromethyl)benzonitrile
CID 170996488
2-[2-formyl-5-nitro-3-(trifluoromethyl)phenyl]acetonitrile
CID 171015508
2-(5-nitropyrimidin-2-yl)acetonitrile
CID 63204082
2-(cyanomethyl)-4-nitrobenzoic acid
CID 70395792
2-cyano-2-[5-nitro-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 90418242
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile
CID 53403678
2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile
CID 117299777

Frequently Asked Questions

What is the IUPAC name of 2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile (CID 133096198) is 2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile is N#CCc1cc([N+](=O)[O-])cnc1C(F)(F)F.
What is the InChIKey of 2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The InChIKey is FIZHKNZFIVWQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3O2/c9-8(10,11)7-5(1-2-12)3-6(4-13-7)14(15)16/h3-4H,1H2.
What are the key properties of 2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile?
2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile has a molecular weight of 231.13 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-nitro-2-(trifluoromethyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 133096198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).