1-[2-(2-bromo-5-nitrophenoxy)acetyl]piperidin-4-one

C13H13BrN2O5 — CID 103011041

IUPAC1-[2-(2-bromo-5-nitrophenoxy)acetyl]piperidin-4-one
SMILESO=C1CCN(C(=O)COc2cc([N+](=O)[O-])ccc2Br)CC1
InChIInChI=1S/C13H13BrN2O5/c14-11-2-1-9(16(19)20)7-12(11)21-8-13(18)15-5-3-10(17)4-6-15/h1-2,7H,3-6,8H2
InChIKeyKTMQINLKIFWKOA-UHFFFAOYSA-N
MW357.16 g/mol
LogP1.93
Rot. Bonds4

About 1-[2-(2-bromo-5-nitrophenoxy)acetyl]piperidin-4-one

1-[2-(2-bromo-5-nitrophenoxy)acetyl]piperidin-4-one (PubChem CID 103011041) has the molecular formula C13H13BrN2O5 and a molecular weight of 357.16 g/mol. Its IUPAC name is 1-[2-(2-bromo-5-nitrophenoxy)acetyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-(2-bromo-5-nitrophenoxy)acetyl]piperidin-4-one
PubChem CID103011041
Molecular FormulaC13H13BrN2O5
Molecular Weight357.16 g/mol
Exact Mass356.00
IUPAC Name1-[2-(2-bromo-5-nitrophenoxy)acetyl]piperidin-4-one
SMILESO=C1CCN(C(=O)COc2cc([N+](=O)[O-])ccc2Br)CC1
InChIInChI=1S/C13H13BrN2O5/c14-11-2-1-9(16(19)20)7-12(11)21-8-13(18)15-5-3-10(17)4-6-15/h1-2,7H,3-6,8H2
InChIKeyKTMQINLKIFWKOA-UHFFFAOYSA-N
XLogP1.93
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 51.93
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

2-(2-bromo-5-nitrophenoxy)-1-cyclopropylethanone
CID 102975123
1-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]piperidin-4-one
CID 62098311
5-(2-bromo-5-nitrophenoxy)pentan-1-ol
CID 102975174
1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
CID 102975219
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2949592
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 102975127
2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide
CID 102975254
3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid
CID 103009549
2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 55849111
ethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate
CID 46484700
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-5-nitrophenoxy)acetyl]piperidin-4-one?
The IUPAC name of 1-[2-(2-bromo-5-nitrophenoxy)acetyl]piperidin-4-one (CID 103011041) is 1-[2-(2-bromo-5-nitrophenoxy)acetyl]piperidin-4-one.
What is the SMILES notation for 1-[2-(2-bromo-5-nitrophenoxy)acetyl]piperidin-4-one?
The canonical SMILES for 1-[2-(2-bromo-5-nitrophenoxy)acetyl]piperidin-4-one is O=C1CCN(C(=O)COc2cc([N+](=O)[O-])ccc2Br)CC1.
What is the InChIKey of 1-[2-(2-bromo-5-nitrophenoxy)acetyl]piperidin-4-one?
The InChIKey is KTMQINLKIFWKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O5/c14-11-2-1-9(16(19)20)7-12(11)21-8-13(18)15-5-3-10(17)4-6-15/h1-2,7H,3-6,8H2.
What are the key properties of 1-[2-(2-bromo-5-nitrophenoxy)acetyl]piperidin-4-one?
1-[2-(2-bromo-5-nitrophenoxy)acetyl]piperidin-4-one has a molecular weight of 357.16 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-5-nitrophenoxy)acetyl]piperidin-4-one is sourced from PubChem (CID 103011041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).