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

C9H9F2N3O4 — CID 134658658

IUPACethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])cc(C(F)F)nc1N
InChIInChI=1S/C9H9F2N3O4/c1-2-18-9(15)6-5(14(16)17)3-4(7(10)11)13-8(6)12/h3,7H,2H2,1H3,(H2,12,13)
InChIKeyQTGGVWAQEBKPOA-UHFFFAOYSA-N
MW261.18 g/mol
LogP1.69
Rot. Bonds4

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

ethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate (PubChem CID 134658658) has the molecular formula C9H9F2N3O4 and a molecular weight of 261.18 g/mol. Its IUPAC name is ethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
PubChem CID134658658
Molecular FormulaC9H9F2N3O4
Molecular Weight261.18 g/mol
Exact Mass261.06
IUPAC Nameethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1c([N+](=O)[O-])cc(C(F)F)nc1N
InChIInChI=1S/C9H9F2N3O4/c1-2-18-9(15)6-5(14(16)17)3-4(7(10)11)13-8(6)12/h3,7H,2H2,1H3,(H2,12,13)
InChIKeyQTGGVWAQEBKPOA-UHFFFAOYSA-N
XLogP1.69
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 51.69
H-Bond Donors ≤ 51
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

ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101673
[2-amino-6-(difluoromethyl)-4-nitro-3-pyridinyl]methanol
CID 119006327
ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate
CID 133099278
ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate
CID 133104681
ethyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-2-carboxylate
CID 133103096
ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 133107301
ethyl 2-amino-4-chloro-6-nitrobenzoate
CID 171022221
ethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate
CID 134670947
ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate
CID 134675368
ethyl 6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylate
CID 134684758
ethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134670850
ethyl 2-[2,4-diamino-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134684334

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate (CID 134658658) is ethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate is CCOC(=O)c1c([N+](=O)[O-])cc(C(F)F)nc1N.
What is the InChIKey of ethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate?
The InChIKey is QTGGVWAQEBKPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O4/c1-2-18-9(15)6-5(14(16)17)3-4(7(10)11)13-8(6)12/h3,7H,2H2,1H3,(H2,12,13).
What are the key properties of ethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate?
ethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate has a molecular weight of 261.18 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate is sourced from PubChem (CID 134658658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).