ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate

C9H7F3N2O4 — CID 133096663

IUPACethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N2O4/c1-2-18-8(15)5-3-4-13-7(9(10,11)12)6(5)14(16)17/h3-4H,2H2,1H3
InChIKeyQHVUBTVOKPWLEP-UHFFFAOYSA-N
MW264.16 g/mol
LogP2.19
Rot. Bonds3

About ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate

ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 133096663) has the molecular formula C9H7F3N2O4 and a molecular weight of 264.16 g/mol. Its IUPAC name is ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID133096663
Molecular FormulaC9H7F3N2O4
Molecular Weight264.16 g/mol
Exact Mass264.04
IUPAC Nameethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N2O4/c1-2-18-8(15)5-3-4-13-7(9(10,11)12)6(5)14(16)17/h3-4H,2H2,1H3
InChIKeyQHVUBTVOKPWLEP-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'}

Analyze ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-amino-2-(trifluoromethyl)pyridine-4-carboxylate
CID 118704253
ethyl 4-nitro-2-(trifluoromethyl)pyridine-3-carboxylate
CID 133096769
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate
CID 118704262
3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 122064999
2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122062655
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
ethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate
CID 133450637
ethyl 6-methoxy-8-nitroquinoline-4-carboxylate
CID 623967
ethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate
CID 142396704
2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122062067
ethyl 2-nitro-3-(2-oxopropyl)benzoate
CID 134642479

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate?
The IUPAC name of ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate (CID 133096663) is ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate is CCOC(=O)c1ccnc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate?
The InChIKey is QHVUBTVOKPWLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O4/c1-2-18-8(15)5-3-4-13-7(9(10,11)12)6(5)14(16)17/h3-4H,2H2,1H3.
What are the key properties of ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate?
ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-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 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 133096663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).