1-(4-bromo-2-nitrophenyl)piperidin-4-one

C11H11BrN2O3 — CID 24709544

IUPAC1-(4-bromo-2-nitrophenyl)piperidin-4-one
SMILESO=C1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H11BrN2O3/c12-8-1-2-10(11(7-8)14(16)17)13-5-3-9(15)4-6-13/h1-2,7H,3-6H2
InChIKeyIBLJLQZUIRNYMH-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.53
Rot. Bonds2

About 1-(4-bromo-2-nitrophenyl)piperidin-4-one

1-(4-bromo-2-nitrophenyl)piperidin-4-one (PubChem CID 24709544) has the molecular formula C11H11BrN2O3 and a molecular weight of 299.12 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)piperidin-4-one.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)piperidin-4-one
PubChem CID24709544
Molecular FormulaC11H11BrN2O3
Molecular Weight299.12 g/mol
Exact Mass298.00
IUPAC Name1-(4-bromo-2-nitrophenyl)piperidin-4-one
SMILESO=C1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H11BrN2O3/c12-8-1-2-10(11(7-8)14(16)17)13-5-3-9(15)4-6-13/h1-2,7H,3-6H2
InChIKeyIBLJLQZUIRNYMH-UHFFFAOYSA-N
XLogP2.53
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane
CID 63463351
1-(4-bromo-2-nitrophenyl)azetidin-3-amine
CID 65250097
1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one
CID 114381606
[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
CID 156648822
1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine
CID 86810728
[4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol
CID 133313056
4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide
CID 133307548
1-(3-nitro-4-pyridinyl)piperidin-4-one
CID 28889589
1-(5-fluoro-2-nitrophenyl)piperidin-4-one
CID 62377786
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid
CID 67992125
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea
CID 133344994

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)piperidin-4-one?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)piperidin-4-one (CID 24709544) is 1-(4-bromo-2-nitrophenyl)piperidin-4-one.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)piperidin-4-one?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)piperidin-4-one is O=C1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)piperidin-4-one?
The InChIKey is IBLJLQZUIRNYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3/c12-8-1-2-10(11(7-8)14(16)17)13-5-3-9(15)4-6-13/h1-2,7H,3-6H2.
What are the key properties of 1-(4-bromo-2-nitrophenyl)piperidin-4-one?
1-(4-bromo-2-nitrophenyl)piperidin-4-one has a molecular weight of 299.12 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)piperidin-4-one is sourced from PubChem (CID 24709544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).