1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one

C12H13BrN2O3 — CID 114381606

IUPAC1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one
SMILESO=C1CCN(Cc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H13BrN2O3/c13-10-2-1-9(12(7-10)15(17)18)8-14-5-3-11(16)4-6-14/h1-2,7H,3-6,8H2
InChIKeyQNZYKPBVANNTFA-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.52
Rot. Bonds3

About 1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one

1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one (PubChem CID 114381606) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one
PubChem CID114381606
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one
SMILESO=C1CCN(Cc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H13BrN2O3/c13-10-2-1-9(12(7-10)15(17)18)8-14-5-3-11(16)4-6-14/h1-2,7H,3-6,8H2
InChIKeyQNZYKPBVANNTFA-UHFFFAOYSA-N
XLogP2.52
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.52
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

2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 114382038
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpiperazine
CID 114382202
3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole
CID 114692795
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 1358710
1-[(4-bromo-2-nitrophenyl)methyl]-4-iodopyrazole
CID 114382335
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 114382098
[1-[(4-bromo-2-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 114382185
3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
CID 174766301

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one?
The IUPAC name of 1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one (CID 114381606) is 1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one.
What is the SMILES notation for 1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one?
The canonical SMILES for 1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one is O=C1CCN(Cc2ccc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one?
The InChIKey is QNZYKPBVANNTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-10-2-1-9(12(7-10)15(17)18)8-14-5-3-11(16)4-6-14/h1-2,7H,3-6,8H2.
What are the key properties of 1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one?
1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one has a molecular weight of 313.15 g/mol, XLogP of 2.52, 3 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)methyl]piperidin-4-one is sourced from PubChem (CID 114381606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).