ethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate

C9H7F3N2O4 — CID 133096774

IUPACethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)n1
InChIInChI=1S/C9H7F3N2O4/c1-2-18-8(15)6-3-5(14(16)17)4-7(13-6)9(10,11)12/h3-4H,2H2,1H3
InChIKeyAJGJPCAFASLSQO-UHFFFAOYSA-N
MW264.16 g/mol
LogP2.19
Rot. Bonds3

About ethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate

ethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 133096774) has the molecular formula C9H7F3N2O4 and a molecular weight of 264.16 g/mol. Its IUPAC name is ethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID133096774
Molecular FormulaC9H7F3N2O4
Molecular Weight264.16 g/mol
Exact Mass264.04
IUPAC Nameethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)n1
InChIInChI=1S/C9H7F3N2O4/c1-2-18-8(15)6-3-5(14(16)17)4-7(13-6)9(10,11)12/h3-4H,2H2,1H3
InChIKeyAJGJPCAFASLSQO-UHFFFAOYSA-N
XLogP2.19
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 52.19
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 4-methyl-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134669478
ethyl 4-iodo-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134666796
methyl 6-methyl-4-nitropyridine-2-carboxylate
CID 55277247
ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133097887
ethyl 1-methyl-2-nitroimidazole-4-carboxylate
CID 69328593
ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate
CID 133103096
ethyl 5,7-bis(trifluoromethyl)-1,8-naphthyridine-2-carboxylate
CID 66545150
ethyl 2-(dimethylamino)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 68681447
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
ethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate
CID 134670947
ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate
CID 43008403
ethyl 2-amino-6-bromo-4-nitrobenzoate
CID 171020802

Frequently Asked Questions

What is the IUPAC name of ethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate (CID 133096774) is ethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])cc(C(F)(F)F)n1.
What is the InChIKey of ethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is AJGJPCAFASLSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O4/c1-2-18-8(15)6-3-5(14(16)17)4-7(13-6)9(10,11)12/h3-4H,2H2,1H3.
What are the key properties of ethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate?
ethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 264.16 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 133096774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).