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

C9H9F2N3O4 — CID 134670512

IUPACethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1nc(N)cc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H9F2N3O4/c1-2-18-9(15)6-7(14(16)17)4(8(10)11)3-5(12)13-6/h3,8H,2H2,1H3,(H2,12,13)
InChIKeyVUXUQQIZRDAOAF-UHFFFAOYSA-N
MW261.18 g/mol
LogP1.69
Rot. Bonds4

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

ethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate (PubChem CID 134670512) has the molecular formula C9H9F2N3O4 and a molecular weight of 261.18 g/mol. Its IUPAC name is ethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate
PubChem CID134670512
Molecular FormulaC9H9F2N3O4
Molecular Weight261.18 g/mol
Exact Mass261.06
IUPAC Nameethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1nc(N)cc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H9F2N3O4/c1-2-18-9(15)6-7(14(16)17)4(8(10)11)3-5(12)13-6/h3,8H,2H2,1H3,(H2,12,13)
InChIKeyVUXUQQIZRDAOAF-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 4-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101681
ethyl 2-[6-amino-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetate
CID 134661846
ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate
CID 133098678
ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101673
ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 133107301
ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134670408
ethyl 3-chloro-5-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134661789
ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134684763
ethyl 5-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134672833
ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate
CID 133099278
ethyl 2-(difluoromethyl)-6-methyl-3-nitropyridine-4-carboxylate
CID 133099188
ethyl 5-(difluoromethyl)-2-iodo-4-nitropyridine-3-carboxylate
CID 133101586

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate?
The IUPAC name of ethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate (CID 134670512) is ethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate?
The canonical SMILES for ethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate is CCOC(=O)c1nc(N)cc(C(F)F)c1[N+](=O)[O-].
What is the InChIKey of ethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate?
The InChIKey is VUXUQQIZRDAOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O4/c1-2-18-9(15)6-7(14(16)17)4(8(10)11)3-5(12)13-6/h3,8H,2H2,1H3,(H2,12,13).
What are the key properties of ethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate?
ethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-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 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate is sourced from PubChem (CID 134670512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).