2-ethylbutyl 5-bromo-2-nitropyridine-4-carboxylate

C12H15BrN2O4 — CID 114208675

IUPAC2-ethylbutyl 5-bromo-2-nitropyridine-4-carboxylate
SMILESCCC(CC)COC(=O)c1cc([N+](=O)[O-])ncc1Br
InChIInChI=1S/C12H15BrN2O4/c1-3-8(4-2)7-19-12(16)9-5-11(15(17)18)14-6-10(9)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyNQCOTIHQCLMWDF-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.35
Rot. Bonds6

About 2-ethylbutyl 5-bromo-2-nitropyridine-4-carboxylate

2-ethylbutyl 5-bromo-2-nitropyridine-4-carboxylate (PubChem CID 114208675) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-ethylbutyl 5-bromo-2-nitropyridine-4-carboxylate.

Molecular Properties

Compound Name2-ethylbutyl 5-bromo-2-nitropyridine-4-carboxylate
PubChem CID114208675
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name2-ethylbutyl 5-bromo-2-nitropyridine-4-carboxylate
SMILESCCC(CC)COC(=O)c1cc([N+](=O)[O-])ncc1Br
InChIInChI=1S/C12H15BrN2O4/c1-3-8(4-2)7-19-12(16)9-5-11(15(17)18)14-6-10(9)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyNQCOTIHQCLMWDF-UHFFFAOYSA-N
XLogP3.35
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.35
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

N-(2-aminobutyl)-5-bromo-2-nitropyridine-4-carboxamide
CID 114194617
5-bromo-N-(2-hydroxypropyl)-2-nitropyridine-4-carboxamide
CID 114194173
ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate
CID 133097965
ethyl 4-chloro-6-nitropyridine-3-carboxylate
CID 133097798
2-ethylbutyl 5-amino-2-methylpyridine-3-carboxylate
CID 82930895
2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate
CID 114195815
(5-bromo-2-nitro-4-pyridinyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 114194371
5-amino-2-nitropyridine-4-carboxylic acid
CID 127018665
2-ethylhexyl 5-amino-2-bromobenzoate
CID 63446887
5-bromo-4-chloro-2-nitropyridine
CID 118994717
2-ethylhexyl 2-amino-4-nitrobenzoate
CID 63540157
5-amino-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitropyridine-4-carboxamide
CID 114195884

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 5-bromo-2-nitropyridine-4-carboxylate?
The IUPAC name of 2-ethylbutyl 5-bromo-2-nitropyridine-4-carboxylate (CID 114208675) is 2-ethylbutyl 5-bromo-2-nitropyridine-4-carboxylate.
What is the SMILES notation for 2-ethylbutyl 5-bromo-2-nitropyridine-4-carboxylate?
The canonical SMILES for 2-ethylbutyl 5-bromo-2-nitropyridine-4-carboxylate is CCC(CC)COC(=O)c1cc([N+](=O)[O-])ncc1Br.
What is the InChIKey of 2-ethylbutyl 5-bromo-2-nitropyridine-4-carboxylate?
The InChIKey is NQCOTIHQCLMWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-3-8(4-2)7-19-12(16)9-5-11(15(17)18)14-6-10(9)13/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2-ethylbutyl 5-bromo-2-nitropyridine-4-carboxylate?
2-ethylbutyl 5-bromo-2-nitropyridine-4-carboxylate has a molecular weight of 331.17 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 5-bromo-2-nitropyridine-4-carboxylate is sourced from PubChem (CID 114208675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).