2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile

C8H4ClF2N3O2 — CID 130074768

IUPAC2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile
SMILESN#CCc1cc([N+](=O)[O-])c(C(F)F)nc1Cl
InChIInChI=1S/C8H4ClF2N3O2/c9-7-4(1-2-12)3-5(14(15)16)6(13-7)8(10)11/h3,8H,1H2
InChIKeyIJBKDMOELRITOK-UHFFFAOYSA-N
MW247.59 g/mol
LogP2.65
Rot. Bonds3

About 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile

2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile (PubChem CID 130074768) has the molecular formula C8H4ClF2N3O2 and a molecular weight of 247.59 g/mol. Its IUPAC name is 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile
PubChem CID130074768
Molecular FormulaC8H4ClF2N3O2
Molecular Weight247.59 g/mol
Exact Mass247.00
IUPAC Name2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile
SMILESN#CCc1cc([N+](=O)[O-])c(C(F)F)nc1Cl
InChIInChI=1S/C8H4ClF2N3O2/c9-7-4(1-2-12)3-5(14(15)16)6(13-7)8(10)11/h3,8H,1H2
InChIKeyIJBKDMOELRITOK-UHFFFAOYSA-N
XLogP2.65
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.59
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid
CID 134674999
2-[5-bromo-6-(difluoromethyl)-4-nitro-2-pyridinyl]acetonitrile
CID 130069828
2-[4-chloro-2-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile
CID 118817087
2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetonitrile
CID 130106902
2-[6-(difluoromethyl)-4-nitro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 118826099
2-[5-(bromomethyl)-6-chloro-2-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130075158
5-(chloromethyl)-2-(difluoromethyl)-6-fluoro-3-nitropyridine
CID 130081475
2-[2-(difluoromethyl)-5-nitro-4-pyridinyl]acetonitrile
CID 118803712
2-[6-(difluoromethyl)-5-methoxy-3-nitro-2-pyridinyl]acetonitrile
CID 118848485
2-[2-chloro-5-(difluoromethyl)-6-methyl-3-pyridinyl]acetonitrile
CID 119024134
6-(difluoromethyl)-5-nitro-2-(trifluoromethyl)pyridine-3-carbonitrile
CID 134675519
6-(difluoromethyl)-2-formyl-5-nitropyridine-3-carbonitrile
CID 130078756

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile (CID 130074768) is 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile is N#CCc1cc([N+](=O)[O-])c(C(F)F)nc1Cl.
What is the InChIKey of 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile?
The InChIKey is IJBKDMOELRITOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2N3O2/c9-7-4(1-2-12)3-5(14(15)16)6(13-7)8(10)11/h3,8H,1H2.
What are the key properties of 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile?
2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile has a molecular weight of 247.59 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile is sourced from PubChem (CID 130074768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).