2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile

C8H3F3IN3O3 — CID 118833139

IUPAC2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESN#CCc1c([N+](=O)[O-])ncc(OC(F)(F)F)c1I
InChIInChI=1S/C8H3F3IN3O3/c9-8(10,11)18-5-3-14-7(15(16)17)4(1-2-13)6(5)12/h3H,1H2
InChIKeyDSTAHMDXCGWXKV-UHFFFAOYSA-N
MW373.03 g/mol
LogP2.56
Rot. Bonds3

About 2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile

2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile (PubChem CID 118833139) has the molecular formula C8H3F3IN3O3 and a molecular weight of 373.03 g/mol. Its IUPAC name is 2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
PubChem CID118833139
Molecular FormulaC8H3F3IN3O3
Molecular Weight373.03 g/mol
Exact Mass372.92
IUPAC Name2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESN#CCc1c([N+](=O)[O-])ncc(OC(F)(F)F)c1I
InChIInChI=1S/C8H3F3IN3O3/c9-8(10,11)18-5-3-14-7(15(16)17)4(1-2-13)6(5)12/h3H,1H2
InChIKeyDSTAHMDXCGWXKV-UHFFFAOYSA-N
XLogP2.56
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.03
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-iodo-6-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134678939
2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134659503
2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134681279
3-amino-2-nitro-5-(trifluoromethoxy)pyridine-4-carbonitrile
CID 133095287
4-bromo-2-nitro-5-(trifluoromethoxy)pyridine-3-carbonitrile
CID 118810479
2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 133087630
2-[3-fluoro-5-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134659507
3-iodo-5-methoxy-2-nitro-4-(trifluoromethoxy)pyridine
CID 134679652
2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134659116
4-(fluoromethyl)-3-methyl-2-nitro-5-(trifluoromethoxy)pyridine
CID 118845540
2-[5-fluoro-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134664833
2-[5-fluoro-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134663173

Frequently Asked Questions

What is the IUPAC name of 2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile (CID 118833139) is 2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile is N#CCc1c([N+](=O)[O-])ncc(OC(F)(F)F)c1I.
What is the InChIKey of 2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The InChIKey is DSTAHMDXCGWXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3IN3O3/c9-8(10,11)18-5-3-14-7(15(16)17)4(1-2-13)6(5)12/h3H,1H2.
What are the key properties of 2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile has a molecular weight of 373.03 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 118833139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).