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

C9H7F2N3O2 — CID 133099364

IUPAC2-[6-(difluoromethyl)-3-methyl-4-nitro-2-pyridinyl]acetonitrile
SMILESCc1c([N+](=O)[O-])cc(C(F)F)nc1CC#N
InChIInChI=1S/C9H7F2N3O2/c1-5-6(2-3-12)13-7(9(10)11)4-8(5)14(15)16/h4,9H,2H2,1H3
InChIKeyKLUOMDZRQJCCCP-UHFFFAOYSA-N
MW227.17 g/mol
LogP2.30
Rot. Bonds3

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

2-[6-(difluoromethyl)-3-methyl-4-nitro-2-pyridinyl]acetonitrile (PubChem CID 133099364) has the molecular formula C9H7F2N3O2 and a molecular weight of 227.17 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-3-methyl-4-nitro-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-(difluoromethyl)-3-methyl-4-nitro-2-pyridinyl]acetonitrile
PubChem CID133099364
Molecular FormulaC9H7F2N3O2
Molecular Weight227.17 g/mol
Exact Mass227.05
IUPAC Name2-[6-(difluoromethyl)-3-methyl-4-nitro-2-pyridinyl]acetonitrile
SMILESCc1c([N+](=O)[O-])cc(C(F)F)nc1CC#N
InChIInChI=1S/C9H7F2N3O2/c1-5-6(2-3-12)13-7(9(10)11)4-8(5)14(15)16/h4,9H,2H2,1H3
InChIKeyKLUOMDZRQJCCCP-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-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133096243
6-(difluoromethyl)-2,3-dimethyl-4-nitropyridine
CID 130101216
2-[4-amino-6-(difluoromethyl)-3-methyl-2-pyridinyl]acetonitrile
CID 118834747
6-(difluoromethyl)-2-methyl-4-nitropyridine-3-carbonitrile
CID 133107766
2-[2-(difluoromethyl)-5-nitro-4-pyridinyl]acetonitrile
CID 118803712
2-[6-(difluoromethyl)-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133096242
6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-carbonitrile
CID 133107350
2-[6-(difluoromethyl)-5-methoxy-3-nitro-2-pyridinyl]acetonitrile
CID 118848485
2-[3-(chloromethyl)-6-(difluoromethyl)-4-methyl-2-pyridinyl]acetonitrile
CID 130090400
2-(chloromethyl)-6-(difluoromethyl)-3-iodo-4-nitropyridine
CID 118838108
2-(bromomethyl)-6-(difluoromethyl)-4-nitropyridin-3-ol
CID 118832789
6-(difluoromethyl)-3-(hydroxymethyl)-4-nitropyridine-2-carbonitrile
CID 130078685

Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)-3-methyl-4-nitro-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-(difluoromethyl)-3-methyl-4-nitro-2-pyridinyl]acetonitrile (CID 133099364) is 2-[6-(difluoromethyl)-3-methyl-4-nitro-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-(difluoromethyl)-3-methyl-4-nitro-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-(difluoromethyl)-3-methyl-4-nitro-2-pyridinyl]acetonitrile is Cc1c([N+](=O)[O-])cc(C(F)F)nc1CC#N.
What is the InChIKey of 2-[6-(difluoromethyl)-3-methyl-4-nitro-2-pyridinyl]acetonitrile?
The InChIKey is KLUOMDZRQJCCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O2/c1-5-6(2-3-12)13-7(9(10)11)4-8(5)14(15)16/h4,9H,2H2,1H3.
What are the key properties of 2-[6-(difluoromethyl)-3-methyl-4-nitro-2-pyridinyl]acetonitrile?
2-[6-(difluoromethyl)-3-methyl-4-nitro-2-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-[6-(difluoromethyl)-3-methyl-4-nitro-2-pyridinyl]acetonitrile is sourced from PubChem (CID 133099364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).