2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile

C8H4F2IN3O2 — CID 118806601

IUPAC2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile
SMILESN#CCc1cc(C(F)F)c([N+](=O)[O-])c(I)n1
InChIInChI=1S/C8H4F2IN3O2/c9-7(10)5-3-4(1-2-12)13-8(11)6(5)14(15)16/h3,7H,1H2
InChIKeyQVPNCJYNBQAPHM-UHFFFAOYSA-N
MW339.04 g/mol
LogP2.60
Rot. Bonds3

About 2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile

2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile (PubChem CID 118806601) has the molecular formula C8H4F2IN3O2 and a molecular weight of 339.04 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile
PubChem CID118806601
Molecular FormulaC8H4F2IN3O2
Molecular Weight339.04 g/mol
Exact Mass338.93
IUPAC Name2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile
SMILESN#CCc1cc(C(F)F)c([N+](=O)[O-])c(I)n1
InChIInChI=1S/C8H4F2IN3O2/c9-7(10)5-3-4(1-2-12)13-8(11)6(5)14(15)16/h3,7H,1H2
InChIKeyQVPNCJYNBQAPHM-UHFFFAOYSA-N
XLogP2.60
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.04
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-(difluoromethyl)-6-iodo-5-nitro-2-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

6-bromo-4-(difluoromethyl)-2-iodo-3-nitropyridine
CID 130110786
4-(difluoromethyl)-6-(hydroxymethyl)-3-nitropyridine-2-carbonitrile
CID 119017707
2-[4-(difluoromethyl)-5-nitro-6-oxo-1H-pyridin-2-yl]acetonitrile
CID 118840092
2-[5-bromo-6-(difluoromethyl)-4-nitro-2-pyridinyl]acetonitrile
CID 130069828
2-[4-bromo-5-(difluoromethyl)-6-iodo-2-pyridinyl]acetonitrile
CID 118833024
5-(difluoromethyl)-6-iodo-2-nitropyridine-3-carbonitrile
CID 130077265
2-[5-bromo-4-(difluoromethyl)-6-methyl-2-pyridinyl]acetonitrile
CID 130069314
2-[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 118826099
2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetonitrile
CID 130106902
2-[5-(difluoromethyl)-4-methoxy-6-nitro-2-pyridinyl]acetonitrile
CID 133099347
2-[5-amino-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetonitrile
CID 130106916
2-[4-(difluoromethyl)-3-hydroxy-6-nitro-2-pyridinyl]acetonitrile
CID 118823788

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile (CID 118806601) is 2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile is N#CCc1cc(C(F)F)c([N+](=O)[O-])c(I)n1.
What is the InChIKey of 2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile?
The InChIKey is QVPNCJYNBQAPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2IN3O2/c9-7(10)5-3-4(1-2-12)13-8(11)6(5)14(15)16/h3,7H,1H2.
What are the key properties of 2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile?
2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile has a molecular weight of 339.04 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-6-iodo-5-nitro-2-pyridinyl]acetonitrile is sourced from PubChem (CID 118806601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).