3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate

C13H13BrN2O8 — CID 175472422

IUPAC3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate
SMILESCCOC(=O)c1cnc(OC(=O)C(Br)C(=O)OCC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13BrN2O8/c1-3-22-11(17)7-5-8(16(20)21)10(15-6-7)24-13(19)9(14)12(18)23-4-2/h5-6,9H,3-4H2,1-2H3
InChIKeyKPFBEYYGCVLXOF-UHFFFAOYSA-N
MW405.16 g/mol
LogP1.40
Rot. Bonds7

About 3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate

3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate (PubChem CID 175472422) has the molecular formula C13H13BrN2O8 and a molecular weight of 405.16 g/mol. Its IUPAC name is 3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate.

Molecular Properties

Compound Name3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate
PubChem CID175472422
Molecular FormulaC13H13BrN2O8
Molecular Weight405.16 g/mol
Exact Mass403.99
IUPAC Name3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate
SMILESCCOC(=O)c1cnc(OC(=O)C(Br)C(=O)OCC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13BrN2O8/c1-3-22-11(17)7-5-8(16(20)21)10(15-6-7)24-13(19)9(14)12(18)23-4-2/h5-6,9H,3-4H2,1-2H3
InChIKeyKPFBEYYGCVLXOF-UHFFFAOYSA-N
XLogP1.40
TPSA134.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.16
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134672171
ethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate
CID 158004649
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
methyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate
CID 118022689
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl 3-bromo-4-iodo-5-nitrobenzoate
CID 43449000
ethyl 5-bromo-6-propan-2-yloxypyridine-3-carboxylate
CID 133062104
ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate
CID 134642538

Frequently Asked Questions

What is the IUPAC name of 3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate?
The IUPAC name of 3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate (CID 175472422) is 3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate.
What is the SMILES notation for 3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate?
The canonical SMILES for 3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate is CCOC(=O)c1cnc(OC(=O)C(Br)C(=O)OCC)c([N+](=O)[O-])c1.
What is the InChIKey of 3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate?
The InChIKey is KPFBEYYGCVLXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O8/c1-3-22-11(17)7-5-8(16(20)21)10(15-6-7)24-13(19)9(14)12(18)23-4-2/h5-6,9H,3-4H2,1-2H3.
What are the key properties of 3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate?
3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate has a molecular weight of 405.16 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate is sourced from PubChem (CID 175472422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).