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

C8H4BrF2N3O2 — CID 130069833

IUPAC2-[5-bromo-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile
SMILESN#CCc1cnc([N+](=O)[O-])c(Br)c1C(F)F
InChIInChI=1S/C8H4BrF2N3O2/c9-6-5(7(10)11)4(1-2-12)3-13-8(6)14(15)16/h3,7H,1H2
InChIKeyJASPHSKARSWZRZ-UHFFFAOYSA-N
MW292.04 g/mol
LogP2.76
Rot. Bonds3

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

2-[5-bromo-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile (PubChem CID 130069833) has the molecular formula C8H4BrF2N3O2 and a molecular weight of 292.04 g/mol. Its IUPAC name is 2-[5-bromo-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-bromo-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile
PubChem CID130069833
Molecular FormulaC8H4BrF2N3O2
Molecular Weight292.04 g/mol
Exact Mass290.95
IUPAC Name2-[5-bromo-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile
SMILESN#CCc1cnc([N+](=O)[O-])c(Br)c1C(F)F
InChIInChI=1S/C8H4BrF2N3O2/c9-6-5(7(10)11)4(1-2-12)3-13-8(6)14(15)16/h3,7H,1H2
InChIKeyJASPHSKARSWZRZ-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-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile
CID 130069827
2-[6-amino-4-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile
CID 119022096
2-[6-amino-5-bromo-4-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 119024402
4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile
CID 133107364
2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile
CID 133105093
3-bromo-4-(difluoromethyl)-5-methyl-2-nitropyridine
CID 130069120
2-[5-(difluoromethyl)-6-methyl-4-nitro-3-pyridinyl]acetonitrile
CID 133098760
3-bromo-5-(difluoromethyl)-2-nitropyridine-4-carbonitrile
CID 130108736
2-[4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile
CID 118835055
2-[4,5-dibromo-6-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130099030
5-bromo-4-(difluoromethyl)-2-nitropyridin-3-amine
CID 130101837
2-[4-(aminomethyl)-6-bromo-5-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130070050

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-bromo-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile (CID 130069833) is 2-[5-bromo-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-bromo-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-bromo-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile is N#CCc1cnc([N+](=O)[O-])c(Br)c1C(F)F.
What is the InChIKey of 2-[5-bromo-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile?
The InChIKey is JASPHSKARSWZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2N3O2/c9-6-5(7(10)11)4(1-2-12)3-13-8(6)14(15)16/h3,7H,1H2.
What are the key properties of 2-[5-bromo-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile?
2-[5-bromo-4-(difluoromethyl)-6-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-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile is sourced from PubChem (CID 130069833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).