ethyl 2,6-dibromo-5-nitropyrimidine-4-carboxylate

C7H5Br2N3O4 — CID 118991675

IUPACethyl 2,6-dibromo-5-nitropyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(Br)nc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C7H5Br2N3O4/c1-2-16-6(13)3-4(12(14)15)5(8)11-7(9)10-3/h2H2,1H3
InChIKeyKDLOXENOVGWRRA-UHFFFAOYSA-N
MW354.94 g/mol
LogP2.09
Rot. Bonds3

About ethyl 2,6-dibromo-5-nitropyrimidine-4-carboxylate

ethyl 2,6-dibromo-5-nitropyrimidine-4-carboxylate (PubChem CID 118991675) has the molecular formula C7H5Br2N3O4 and a molecular weight of 354.94 g/mol. Its IUPAC name is ethyl 2,6-dibromo-5-nitropyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dibromo-5-nitropyrimidine-4-carboxylate
PubChem CID118991675
Molecular FormulaC7H5Br2N3O4
Molecular Weight354.94 g/mol
Exact Mass352.86
IUPAC Nameethyl 2,6-dibromo-5-nitropyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(Br)nc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C7H5Br2N3O4/c1-2-16-6(13)3-4(12(14)15)5(8)11-7(9)10-3/h2H2,1H3
InChIKeyKDLOXENOVGWRRA-UHFFFAOYSA-N
XLogP2.09
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.94
LogP ≤ 52.09
H-Bond Donors ≤ 50
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 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 134670512
ethyl 4-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101681
ethyl 3-(4-bromophenyl)-4-nitro-1,2-oxazole-5-carboxylate
CID 66598806
ethyl 5-bromo-4-nitro-1H-indazole-3-carboxylate
CID 76846261
ethyl 4-cyano-6-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 133107301
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate
CID 134675368
diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
CID 18937855
ethyl 2-amino-6-bromo-4-nitrobenzoate
CID 171020802
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 134633551

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dibromo-5-nitropyrimidine-4-carboxylate?
The IUPAC name of ethyl 2,6-dibromo-5-nitropyrimidine-4-carboxylate (CID 118991675) is ethyl 2,6-dibromo-5-nitropyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2,6-dibromo-5-nitropyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2,6-dibromo-5-nitropyrimidine-4-carboxylate is CCOC(=O)c1nc(Br)nc(Br)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2,6-dibromo-5-nitropyrimidine-4-carboxylate?
The InChIKey is KDLOXENOVGWRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2N3O4/c1-2-16-6(13)3-4(12(14)15)5(8)11-7(9)10-3/h2H2,1H3.
What are the key properties of ethyl 2,6-dibromo-5-nitropyrimidine-4-carboxylate?
ethyl 2,6-dibromo-5-nitropyrimidine-4-carboxylate has a molecular weight of 354.94 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dibromo-5-nitropyrimidine-4-carboxylate is sourced from PubChem (CID 118991675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).