2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile

C9H6F3N3O4 — CID 134666404

IUPAC2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESCOc1nc(OC(F)(F)F)c([N+](=O)[O-])cc1CC#N
InChIInChI=1S/C9H6F3N3O4/c1-18-7-5(2-3-13)4-6(15(16)17)8(14-7)19-9(10,11)12/h4H,2H2,1H3
InChIKeyCZDFBXJSIOPCNF-UHFFFAOYSA-N
MW277.16 g/mol
LogP1.96
Rot. Bonds4

About 2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile

2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile (PubChem CID 134666404) has the molecular formula C9H6F3N3O4 and a molecular weight of 277.16 g/mol. Its IUPAC name is 2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
PubChem CID134666404
Molecular FormulaC9H6F3N3O4
Molecular Weight277.16 g/mol
Exact Mass277.03
IUPAC Name2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESCOc1nc(OC(F)(F)F)c([N+](=O)[O-])cc1CC#N
InChIInChI=1S/C9H6F3N3O4/c1-18-7-5(2-3-13)4-6(15(16)17)8(14-7)19-9(10,11)12/h4H,2H2,1H3
InChIKeyCZDFBXJSIOPCNF-UHFFFAOYSA-N
XLogP1.96
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134679452
2-[5-(aminomethyl)-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134670121
2-methoxy-5-nitro-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine
CID 134664936
2-[2-methoxy-5-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134677912
2-[6-(difluoromethyl)-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133096242
6-methoxy-5-nitro-2-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 134677984
2-[2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133094978
[2-iodo-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]methanamine
CID 134666889
2-[6-(difluoromethyl)-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133099058
2-[3-fluoro-5-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134659507
2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
CID 171031416
2-[6-fluoro-2-nitro-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134666593

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile (CID 134666404) is 2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile is COc1nc(OC(F)(F)F)c([N+](=O)[O-])cc1CC#N.
What is the InChIKey of 2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The InChIKey is CZDFBXJSIOPCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O4/c1-18-7-5(2-3-13)4-6(15(16)17)8(14-7)19-9(10,11)12/h4H,2H2,1H3.
What are the key properties of 2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile has a molecular weight of 277.16 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 134666404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).