4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile

C8H4ClF2N3O2 — CID 130078657

IUPAC4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(C(F)F)cc(CCl)c1[N+](=O)[O-]
InChIInChI=1S/C8H4ClF2N3O2/c9-2-4-1-5(8(10)11)13-6(3-12)7(4)14(15)16/h1,8H,2H2
InChIKeyXQXCGSGMPOXRCX-UHFFFAOYSA-N
MW247.59 g/mol
LogP2.54
Rot. Bonds3

About 4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile

4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile (PubChem CID 130078657) has the molecular formula C8H4ClF2N3O2 and a molecular weight of 247.59 g/mol. Its IUPAC name is 4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile
PubChem CID130078657
Molecular FormulaC8H4ClF2N3O2
Molecular Weight247.59 g/mol
Exact Mass247.00
IUPAC Name4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(C(F)F)cc(CCl)c1[N+](=O)[O-]
InChIInChI=1S/C8H4ClF2N3O2/c9-2-4-1-5(8(10)11)13-6(3-12)7(4)14(15)16/h1,8H,2H2
InChIKeyXQXCGSGMPOXRCX-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-chloro-4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine
CID 119013891
6-chloro-4-(difluoromethyl)-3-nitropyridine-2-carbonitrile
CID 130071072
6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile
CID 130078685
3-(chloromethyl)-6-(difluoromethyl)-4-fluoropyridine-2-carbonitrile
CID 130076135
4-(difluoromethyl)-6-(hydroxymethyl)-3-nitropyridine-2-carbonitrile
CID 119017707
4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carbonyl chloride
CID 133107618
4-cyano-6-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride
CID 118811093
4-(chloromethyl)-2-(difluoromethyl)-5-nitropyridine
CID 130097922
3-chloro-4-(cyanomethyl)-6-(difluoromethyl)pyridine-2-carbonitrile
CID 134669233
3-bromo-4-(bromomethyl)-6-(difluoromethyl)pyridine-2-carbonitrile
CID 130108807
4-chloro-3-(difluoromethyl)-6-nitropyridine-2-carbonitrile
CID 118845280
2-[2-chloro-4-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 118999659

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile?
The IUPAC name of 4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile (CID 130078657) is 4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile is N#Cc1nc(C(F)F)cc(CCl)c1[N+](=O)[O-].
What is the InChIKey of 4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile?
The InChIKey is XQXCGSGMPOXRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2N3O2/c9-2-4-1-5(8(10)11)13-6(3-12)7(4)14(15)16/h1,8H,2H2.
What are the key properties of 4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile?
4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile has a molecular weight of 247.59 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 130078657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).