ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate

C10H7F2N3O4 — CID 133107301

IUPACethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C(F)F)cc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H7F2N3O4/c1-2-19-10(16)7-8(15(17)18)5(4-13)3-6(14-7)9(11)12/h3,9H,2H2,1H3
InChIKeyFYBBSPNWUUQIDK-UHFFFAOYSA-N
MW271.18 g/mol
LogP1.98
Rot. Bonds4

About ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate

ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate (PubChem CID 133107301) has the molecular formula C10H7F2N3O4 and a molecular weight of 271.18 g/mol. Its IUPAC name is ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate
PubChem CID133107301
Molecular FormulaC10H7F2N3O4
Molecular Weight271.18 g/mol
Exact Mass271.04
IUPAC Nameethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C(F)F)cc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H7F2N3O4/c1-2-19-10(16)7-8(15(17)18)5(4-13)3-6(14-7)9(11)12/h3,9H,2H2,1H3
InChIKeyFYBBSPNWUUQIDK-UHFFFAOYSA-N
XLogP1.98
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carbonyl chloride
CID 133107618
ethyl 4-chloro-3-cyano-6-(difluoromethyl)pyridine-2-carboxylate
CID 134685877
ethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 134670512
ethyl 4-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101681
ethyl 2-(difluoromethyl)-6-methyl-3-nitropyridine-4-carboxylate
CID 133099188
ethyl 3-chloro-5-cyano-4-nitrobenzoate
CID 134651055
ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
CID 134643654
ethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 134658658
ethyl 5-(aminomethyl)-3-cyano-6-(difluoromethyl)pyridine-2-carboxylate
CID 134686538
ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate
CID 134651719
ethyl 3,4-dichloro-6-(difluoromethyl)pyridine-2-carboxylate
CID 134669240
ethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 133107430

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate?
The IUPAC name of ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate (CID 133107301) is ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate is CCOC(=O)c1nc(C(F)F)cc(C#N)c1[N+](=O)[O-].
What is the InChIKey of ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate?
The InChIKey is FYBBSPNWUUQIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O4/c1-2-19-10(16)7-8(15(17)18)5(4-13)3-6(14-7)9(11)12/h3,9H,2H2,1H3.
What are the key properties of ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate?
ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate has a molecular weight of 271.18 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate is sourced from PubChem (CID 133107301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).