ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate

C9H8F2N2O4 — CID 134670408

IUPACethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1nc([N+](=O)[O-])ccc1C(F)F
InChIInChI=1S/C9H8F2N2O4/c1-2-17-9(14)7-5(8(10)11)3-4-6(12-7)13(15)16/h3-4,8H,2H2,1H3
InChIKeyYKJIFKFMGXWPPX-UHFFFAOYSA-N
MW246.17 g/mol
LogP2.10
Rot. Bonds4

About ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate

ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate (PubChem CID 134670408) has the molecular formula C9H8F2N2O4 and a molecular weight of 246.17 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate
PubChem CID134670408
Molecular FormulaC9H8F2N2O4
Molecular Weight246.17 g/mol
Exact Mass246.05
IUPAC Nameethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1nc([N+](=O)[O-])ccc1C(F)F
InChIInChI=1S/C9H8F2N2O4/c1-2-17-9(14)7-5(8(10)11)3-4-6(12-7)13(15)16/h3-4,8H,2H2,1H3
InChIKeyYKJIFKFMGXWPPX-UHFFFAOYSA-N
XLogP2.10
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 52.10
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

ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate
CID 133098678
ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134684763
ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101673
ethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 134670512
ethyl 4-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101681
ethyl 3-chloro-5-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134661789
ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanoate
CID 124673288
ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134672833
ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate
CID 133099278
3-O-tert-butyl 1-O-ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanedioate
CID 129408312
3-O-tert-butyl 1-O-ethyl 2-(2-methyl-6-nitro-3-pyridinyl)propanedioate
CID 86693020
ethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate
CID 133098749

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate?
The IUPAC name of ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate (CID 134670408) is ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate?
The canonical SMILES for ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate is CCOC(=O)c1nc([N+](=O)[O-])ccc1C(F)F.
What is the InChIKey of ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate?
The InChIKey is YKJIFKFMGXWPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O4/c1-2-17-9(14)7-5(8(10)11)3-4-6(12-7)13(15)16/h3-4,8H,2H2,1H3.
What are the key properties of ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate?
ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate has a molecular weight of 246.17 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate is sourced from PubChem (CID 134670408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).