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

C9H7F2N3O3 — CID 118823886

IUPAC2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile
SMILESCOc1ncc([N+](=O)[O-])c(C(F)F)c1CC#N
InChIInChI=1S/C9H7F2N3O3/c1-17-9-5(2-3-12)7(8(10)11)6(4-13-9)14(15)16/h4,8H,2H2,1H3
InChIKeyNDCDSIQRRSGTFO-UHFFFAOYSA-N
MW243.17 g/mol
LogP2.00
Rot. Bonds4

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

2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile (PubChem CID 118823886) has the molecular formula C9H7F2N3O3 and a molecular weight of 243.17 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile
PubChem CID118823886
Molecular FormulaC9H7F2N3O3
Molecular Weight243.17 g/mol
Exact Mass243.05
IUPAC Name2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile
SMILESCOc1ncc([N+](=O)[O-])c(C(F)F)c1CC#N
InChIInChI=1S/C9H7F2N3O3/c1-17-9-5(2-3-12)7(8(10)11)6(4-13-9)14(15)16/h4,8H,2H2,1H3
InChIKeyNDCDSIQRRSGTFO-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-fluoro-5-nitro-3-pyridinyl]acetonitrile
CID 118829553
2-[2-methoxy-5-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134677912
3-chloro-4-(difluoromethyl)-2-methoxy-5-nitropyridine
CID 134686343
2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile
CID 133105093
3-(difluoromethyl)-2-methoxy-5-nitro-4-(trifluoromethyl)pyridine
CID 133099445
2-[3-(difluoromethyl)-2-methoxy-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 133098584
3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile
CID 130078592
2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile
CID 130106921
4-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylic acid
CID 118806375
2-[5-(difluoromethyl)-4-methoxy-6-nitro-2-pyridinyl]acetonitrile
CID 133099347
2-[2-(difluoromethyl)-5-methoxy-3-nitro-4-pyridinyl]acetonitrile
CID 118843223
2-[3-fluoro-5-nitro-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134659507

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile (CID 118823886) is 2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile is COc1ncc([N+](=O)[O-])c(C(F)F)c1CC#N.
What is the InChIKey of 2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile?
The InChIKey is NDCDSIQRRSGTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O3/c1-17-9-5(2-3-12)7(8(10)11)6(4-13-9)14(15)16/h4,8H,2H2,1H3.
What are the key properties of 2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile?
2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-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-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile is sourced from PubChem (CID 118823886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).