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

C9H7F2N3O2 — CID 133098760

IUPAC2-[5-(difluoromethyl)-6-methyl-4-nitro-3-pyridinyl]acetonitrile
SMILESCc1ncc(CC#N)c([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C9H7F2N3O2/c1-5-7(9(10)11)8(14(15)16)6(2-3-12)4-13-5/h4,9H,2H2,1H3
InChIKeyUMGYNAGVHFXPKO-UHFFFAOYSA-N
MW227.17 g/mol
LogP2.30
Rot. Bonds3

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

2-[5-(difluoromethyl)-6-methyl-4-nitro-3-pyridinyl]acetonitrile (PubChem CID 133098760) has the molecular formula C9H7F2N3O2 and a molecular weight of 227.17 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-6-methyl-4-nitro-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-6-methyl-4-nitro-3-pyridinyl]acetonitrile
PubChem CID133098760
Molecular FormulaC9H7F2N3O2
Molecular Weight227.17 g/mol
Exact Mass227.05
IUPAC Name2-[5-(difluoromethyl)-6-methyl-4-nitro-3-pyridinyl]acetonitrile
SMILESCc1ncc(CC#N)c([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C9H7F2N3O2/c1-5-7(9(10)11)8(14(15)16)6(2-3-12)4-13-5/h4,9H,2H2,1H3
InChIKeyUMGYNAGVHFXPKO-UHFFFAOYSA-N
XLogP2.30
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 52.30
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-[6-amino-4-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile
CID 119022096
2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile
CID 130069827
5-(bromomethyl)-4-(difluoromethyl)-2-methyl-3-nitropyridine
CID 130088194
2-[5-bromo-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile
CID 130069833
4-(difluoromethyl)-6-methyl-5-nitropyridin-3-amine
CID 130106268
2-[5-(chloromethyl)-4-(difluoromethyl)-6-methyl-3-pyridinyl]acetonitrile
CID 130090374
2-[4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile
CID 118835055
2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetonitrile
CID 130106902
2-[5-(chloromethyl)-4-(difluoromethyl)-2-methyl-3-pyridinyl]acetonitrile
CID 130090379
2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetonitrile
CID 118843223
2-[6-amino-5-(difluoromethyl)-4-methyl-3-pyridinyl]acetonitrile
CID 118990572
2-[6-amino-4-(difluoromethyl)-5-methyl-3-pyridinyl]acetonitrile
CID 119001800

Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-6-methyl-4-nitro-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-(difluoromethyl)-6-methyl-4-nitro-3-pyridinyl]acetonitrile (CID 133098760) is 2-[5-(difluoromethyl)-6-methyl-4-nitro-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-(difluoromethyl)-6-methyl-4-nitro-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-(difluoromethyl)-6-methyl-4-nitro-3-pyridinyl]acetonitrile is Cc1ncc(CC#N)c([N+](=O)[O-])c1C(F)F.
What is the InChIKey of 2-[5-(difluoromethyl)-6-methyl-4-nitro-3-pyridinyl]acetonitrile?
The InChIKey is UMGYNAGVHFXPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O2/c1-5-7(9(10)11)8(14(15)16)6(2-3-12)4-13-5/h4,9H,2H2,1H3.
What are the key properties of 2-[5-(difluoromethyl)-6-methyl-4-nitro-3-pyridinyl]acetonitrile?
2-[5-(difluoromethyl)-6-methyl-4-nitro-3-pyridinyl]acetonitrile has a molecular weight of 227.17 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethyl)-6-methyl-4-nitro-3-pyridinyl]acetonitrile is sourced from PubChem (CID 133098760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).