4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carbonyl chloride

C8H2ClF2N3O3 — CID 133107618

IUPAC4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carbonyl chloride
SMILESN#Cc1cc(C(F)F)nc(C(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H2ClF2N3O3/c9-7(15)5-6(14(16)17)3(2-12)1-4(13-5)8(10)11/h1,8H
InChIKeyQHJKMTQPFXBNBB-UHFFFAOYSA-N
MW261.57 g/mol
LogP2.18
Rot. Bonds3

About 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carbonyl chloride

4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carbonyl chloride (PubChem CID 133107618) has the molecular formula C8H2ClF2N3O3 and a molecular weight of 261.57 g/mol. Its IUPAC name is 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carbonyl chloride.

Molecular Properties

Compound Name4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carbonyl chloride
PubChem CID133107618
Molecular FormulaC8H2ClF2N3O3
Molecular Weight261.57 g/mol
Exact Mass260.98
IUPAC Name4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carbonyl chloride
SMILESN#Cc1cc(C(F)F)nc(C(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H2ClF2N3O3/c9-7(15)5-6(14(16)17)3(2-12)1-4(13-5)8(10)11/h1,8H
InChIKeyQHJKMTQPFXBNBB-UHFFFAOYSA-N
XLogP2.18
TPSA96.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.57
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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

ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 133107301
4-cyano-6-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride
CID 118811093
3-chloro-4-cyano-6-(difluoromethyl)pyridine-2-carboxylic acid
CID 130071335
4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile
CID 130078657
6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carbonyl chloride
CID 134669754
methyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 133106944
2-chloro-6-(difluoromethyl)-3-nitropyridine-4-carboxylic acid
CID 119021689
2-cyano-6-(difluoromethyl)-3-fluoropyridine-4-carbonyl chloride
CID 134685966
6-(aminomethyl)-2-(difluoromethyl)-3-nitropyridine-4-carbonitrile
CID 130078539
6-(difluoromethyl)-3-fluoro-4-iodopyridine-2-carbonyl chloride
CID 130080374
2-bromo-4-cyano-6-(difluoromethyl)pyridine-3-carboxylic acid
CID 118993248
4-chloro-6-(difluoromethyl)-5-nitropyridine-2-carbonyl chloride
CID 118833974

Frequently Asked Questions

What is the IUPAC name of 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carbonyl chloride?
The IUPAC name of 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carbonyl chloride (CID 133107618) is 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carbonyl chloride.
What is the SMILES notation for 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carbonyl chloride?
The canonical SMILES for 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carbonyl chloride is N#Cc1cc(C(F)F)nc(C(=O)Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carbonyl chloride?
The InChIKey is QHJKMTQPFXBNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF2N3O3/c9-7(15)5-6(14(16)17)3(2-12)1-4(13-5)8(10)11/h1,8H.
What are the key properties of 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carbonyl chloride?
4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carbonyl chloride has a molecular weight of 261.57 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carbonyl chloride is sourced from PubChem (CID 133107618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).