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

C9H7F2N3O3 — CID 133099347

IUPAC2-[5-(difluoromethyl)-4-methoxy-6-nitro-2-pyridinyl]acetonitrile
SMILESCOc1cc(CC#N)nc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C9H7F2N3O3/c1-17-6-4-5(2-3-12)13-9(14(15)16)7(6)8(10)11/h4,8H,2H2,1H3
InChIKeyOUMZQLOAQUBZPN-UHFFFAOYSA-N
MW243.17 g/mol
LogP2.00
Rot. Bonds4

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

2-[5-(difluoromethyl)-4-methoxy-6-nitro-2-pyridinyl]acetonitrile (PubChem CID 133099347) has the molecular formula C9H7F2N3O3 and a molecular weight of 243.17 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-4-methoxy-6-nitro-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-4-methoxy-6-nitro-2-pyridinyl]acetonitrile
PubChem CID133099347
Molecular FormulaC9H7F2N3O3
Molecular Weight243.17 g/mol
Exact Mass243.05
IUPAC Name2-[5-(difluoromethyl)-4-methoxy-6-nitro-2-pyridinyl]acetonitrile
SMILESCOc1cc(CC#N)nc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C9H7F2N3O3/c1-17-6-4-5(2-3-12)13-9(14(15)16)7(6)8(10)11/h4,8H,2H2,1H3
InChIKeyOUMZQLOAQUBZPN-UHFFFAOYSA-N
XLogP2.00
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile
CID 118823886
2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetonitrile
CID 118843223
2-[6-(difluoromethyl)-5-methoxy-3-nitro-2-pyridinyl]acetonitrile
CID 118848485
4-(cyanomethyl)-5-(difluoromethyl)-6-nitropyridine-3-carbonitrile
CID 133107364
2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile
CID 133105093
4-(difluoromethyl)-5-methoxy-3-nitropyridine-2-carbonitrile
CID 134672422
2-[5-bromo-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetonitrile
CID 130069833
2-[4-bromo-5-(difluoromethyl)-6-methoxy-2-pyridinyl]acetonitrile
CID 118822105
2-[6-(difluoromethyl)-4-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 118803481
3-(difluoromethyl)-6-methoxy-2-nitro-4-(trifluoromethoxy)pyridine
CID 134660667
3-(difluoromethyl)-4-fluoro-6-methoxy-2-nitropyridine
CID 133105790
4-chloro-3-(difluoromethyl)-6-methoxy-2-nitropyridine
CID 118811329

Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-4-methoxy-6-nitro-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-(difluoromethyl)-4-methoxy-6-nitro-2-pyridinyl]acetonitrile (CID 133099347) is 2-[5-(difluoromethyl)-4-methoxy-6-nitro-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-(difluoromethyl)-4-methoxy-6-nitro-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-(difluoromethyl)-4-methoxy-6-nitro-2-pyridinyl]acetonitrile is COc1cc(CC#N)nc([N+](=O)[O-])c1C(F)F.
What is the InChIKey of 2-[5-(difluoromethyl)-4-methoxy-6-nitro-2-pyridinyl]acetonitrile?
The InChIKey is OUMZQLOAQUBZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O3/c1-17-6-4-5(2-3-12)13-9(14(15)16)7(6)8(10)11/h4,8H,2H2,1H3.
What are the key properties of 2-[5-(difluoromethyl)-4-methoxy-6-nitro-2-pyridinyl]acetonitrile?
2-[5-(difluoromethyl)-4-methoxy-6-nitro-2-pyridinyl]acetonitrile has a molecular weight of 243.17 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethyl)-4-methoxy-6-nitro-2-pyridinyl]acetonitrile is sourced from PubChem (CID 133099347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).