2-(difluoromethyl)-4-formyl-5-nitropyridine-3-carbonitrile

C8H3F2N3O3 — CID 130078736

IUPAC2-(difluoromethyl)-4-formyl-5-nitropyridine-3-carbonitrile
SMILESN#Cc1c(C(F)F)ncc([N+](=O)[O-])c1C=O
InChIInChI=1S/C8H3F2N3O3/c9-8(10)7-4(1-11)5(3-14)6(2-12-7)13(15)16/h2-3,8H
InChIKeyIPLCRNPZANWHTR-UHFFFAOYSA-N
MW227.13 g/mol
LogP1.61
Rot. Bonds3

About 2-(difluoromethyl)-4-formyl-5-nitropyridine-3-carbonitrile

2-(difluoromethyl)-4-formyl-5-nitropyridine-3-carbonitrile (PubChem CID 130078736) has the molecular formula C8H3F2N3O3 and a molecular weight of 227.13 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-formyl-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(difluoromethyl)-4-formyl-5-nitropyridine-3-carbonitrile
PubChem CID130078736
Molecular FormulaC8H3F2N3O3
Molecular Weight227.13 g/mol
Exact Mass227.01
IUPAC Name2-(difluoromethyl)-4-formyl-5-nitropyridine-3-carbonitrile
SMILESN#Cc1c(C(F)F)ncc([N+](=O)[O-])c1C=O
InChIInChI=1S/C8H3F2N3O3/c9-8(10)7-4(1-11)5(3-14)6(2-12-7)13(15)16/h2-3,8H
InChIKeyIPLCRNPZANWHTR-UHFFFAOYSA-N
XLogP1.61
TPSA96.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

4-cyano-2-(difluoromethyl)-5-nitropyridine-3-sulfonamide
CID 118833926
2-(difluoromethyl)-4-formyl-5-methylpyridine-3-carbonitrile
CID 130078361
2-(difluoromethyl)-4-formyl-5-hydroxypyridine-3-carbonitrile
CID 130076837
6-(difluoromethyl)-2-formyl-5-nitropyridine-3-carbonitrile
CID 130078756
2-[3-cyano-4-(difluoromethyl)-5-nitro-2-pyridinyl]acetic acid
CID 134672480
2-[4-cyano-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetic acid
CID 118833612
4-(difluoromethyl)-5-nitropyridine-2-carbonitrile
CID 118990774
4-(chloromethyl)-2-(difluoromethyl)-5-formylpyridine-3-carbonitrile
CID 130079154
2-[2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118809433
4-bromo-6-(difluoromethyl)-5-nitropyridine-3-carbonitrile
CID 118822990
5-cyano-6-(difluoromethyl)-4-fluoropyridine-3-sulfonyl chloride
CID 130076358
3-(bromomethyl)-2-(difluoromethyl)-4-iodo-5-nitropyridine
CID 130086553

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-formyl-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-(difluoromethyl)-4-formyl-5-nitropyridine-3-carbonitrile (CID 130078736) is 2-(difluoromethyl)-4-formyl-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-(difluoromethyl)-4-formyl-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-(difluoromethyl)-4-formyl-5-nitropyridine-3-carbonitrile is N#Cc1c(C(F)F)ncc([N+](=O)[O-])c1C=O.
What is the InChIKey of 2-(difluoromethyl)-4-formyl-5-nitropyridine-3-carbonitrile?
The InChIKey is IPLCRNPZANWHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F2N3O3/c9-8(10)7-4(1-11)5(3-14)6(2-12-7)13(15)16/h2-3,8H.
What are the key properties of 2-(difluoromethyl)-4-formyl-5-nitropyridine-3-carbonitrile?
2-(difluoromethyl)-4-formyl-5-nitropyridine-3-carbonitrile has a molecular weight of 227.13 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-formyl-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 130078736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).