ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate

C10H10F2N2O4 — CID 133098678

IUPACethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1nc([N+](=O)[O-])c(C)cc1C(F)F
InChIInChI=1S/C10H10F2N2O4/c1-3-18-10(15)7-6(8(11)12)4-5(2)9(13-7)14(16)17/h4,8H,3H2,1-2H3
InChIKeyLOMUKDLTUAZPPR-UHFFFAOYSA-N
MW260.20 g/mol
LogP2.41
Rot. Bonds4

About ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate

ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate (PubChem CID 133098678) has the molecular formula C10H10F2N2O4 and a molecular weight of 260.20 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate
PubChem CID133098678
Molecular FormulaC10H10F2N2O4
Molecular Weight260.20 g/mol
Exact Mass260.06
IUPAC Nameethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1nc([N+](=O)[O-])c(C)cc1C(F)F
InChIInChI=1S/C10H10F2N2O4/c1-3-18-10(15)7-6(8(11)12)4-5(2)9(13-7)14(16)17/h4,8H,3H2,1-2H3
InChIKeyLOMUKDLTUAZPPR-UHFFFAOYSA-N
XLogP2.41
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 52.41
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-(difluoromethyl)-5-methyl-6-nitropyridine-2-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 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134684763
ethyl 3-chloro-5-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134661789
ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134670408
ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101673
ethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 134670512
ethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate
CID 133098749
ethyl 4-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101681
ethyl 6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylate
CID 134684758
ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate
CID 133099278
ethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate
CID 134667804
ethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate
CID 133098653
ethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 134672008

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate?
The IUPAC name of ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate (CID 133098678) is ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate?
The canonical SMILES for ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate is CCOC(=O)c1nc([N+](=O)[O-])c(C)cc1C(F)F.
What is the InChIKey of ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate?
The InChIKey is LOMUKDLTUAZPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O4/c1-3-18-10(15)7-6(8(11)12)4-5(2)9(13-7)14(16)17/h4,8H,3H2,1-2H3.
What are the key properties of ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate?
ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate has a molecular weight of 260.20 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate is sourced from PubChem (CID 133098678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).