ethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate

C10H10F2N2O4 — CID 133098749

IUPACethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)cnc([N+](=O)[O-])c1C
InChIInChI=1S/C10H10F2N2O4/c1-3-18-10(15)7-5(2)9(14(16)17)13-4-6(7)8(11)12/h4,8H,3H2,1-2H3
InChIKeySBGPSHRJLXDMPL-UHFFFAOYSA-N
MW260.20 g/mol
LogP2.41
Rot. Bonds4

About ethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate

ethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate (PubChem CID 133098749) has the molecular formula C10H10F2N2O4 and a molecular weight of 260.20 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate
PubChem CID133098749
Molecular FormulaC10H10F2N2O4
Molecular Weight260.20 g/mol
Exact Mass260.06
IUPAC Nameethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)cnc([N+](=O)[O-])c1C
InChIInChI=1S/C10H10F2N2O4/c1-3-18-10(15)7-5(2)9(14(16)17)13-4-6(7)8(11)12/h4,8H,3H2,1-2H3
InChIKeySBGPSHRJLXDMPL-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'}

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Related Compounds

ethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate
CID 134667804
ethyl 5-(difluoromethyl)-2-iodo-4-nitropyridine-3-carboxylate
CID 133101586
ethyl 6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylate
CID 134684758
ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate
CID 133098678
ethyl 4-(difluoromethyl)-2-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134669717
5-(difluoromethyl)-3,4-dimethyl-2-nitropyridine
CID 130101236
ethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate
CID 133102804
ethyl 2-[5-(difluoromethyl)-3-fluoro-2-nitro-4-pyridinyl]acetate
CID 133105114
ethyl 3-chloro-5-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134661789
ethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate
CID 133104696
ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134684763
ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate
CID 134683196

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate (CID 133098749) is ethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate is CCOC(=O)c1c(C(F)F)cnc([N+](=O)[O-])c1C.
What is the InChIKey of ethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate?
The InChIKey is SBGPSHRJLXDMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O4/c1-3-18-10(15)7-5(2)9(14(16)17)13-4-6(7)8(11)12/h4,8H,3H2,1-2H3.
What are the key properties of ethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate?
ethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-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 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate is sourced from PubChem (CID 133098749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).