2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile

C8H4BrF2N3O2 — CID 130069827

IUPAC2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile
SMILESN#CCc1cnc(C(F)F)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H4BrF2N3O2/c9-5-6(8(10)11)13-3-4(1-2-12)7(5)14(15)16/h3,8H,1H2
InChIKeyDIWHCLTUPNAJKZ-UHFFFAOYSA-N
MW292.04 g/mol
LogP2.76
Rot. Bonds3

About 2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile

2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile (PubChem CID 130069827) has the molecular formula C8H4BrF2N3O2 and a molecular weight of 292.04 g/mol. Its IUPAC name is 2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile
PubChem CID130069827
Molecular FormulaC8H4BrF2N3O2
Molecular Weight292.04 g/mol
Exact Mass290.95
IUPAC Name2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile
SMILESN#CCc1cnc(C(F)F)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H4BrF2N3O2/c9-5-6(8(10)11)13-3-4(1-2-12)7(5)14(15)16/h3,8H,1H2
InChIKeyDIWHCLTUPNAJKZ-UHFFFAOYSA-N
XLogP2.76
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.04
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4,5-dibromo-6-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130099030
2-[6-amino-4-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile
CID 119022096
2-[5-bromo-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile
CID 130069833
2-[5-(difluoromethyl)-6-methyl-4-nitro-3-pyridinyl]acetonitrile
CID 133098760
4-bromo-6-(difluoromethyl)-5-nitropyridine-3-carbonitrile
CID 118822990
2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetonitrile
CID 130106902
2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetonitrile
CID 130068862
2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetonitrile
CID 118843223
2-[4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile
CID 118835055
2-[5-amino-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetonitrile
CID 130105418
2-[5-bromo-6-(difluoromethyl)-4-nitro-2-pyridinyl]acetonitrile
CID 130069828
2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile
CID 130081776

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile (CID 130069827) is 2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile is N#CCc1cnc(C(F)F)c(Br)c1[N+](=O)[O-].
What is the InChIKey of 2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile?
The InChIKey is DIWHCLTUPNAJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2N3O2/c9-5-6(8(10)11)13-3-4(1-2-12)7(5)14(15)16/h3,8H,1H2.
What are the key properties of 2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile?
2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile has a molecular weight of 292.04 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile is sourced from PubChem (CID 130069827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).