3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one

C12H13BrN2O3 — CID 114451590

IUPAC3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one
SMILESO=C1CCNCC1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H13BrN2O3/c13-11-6-10(15(17)18)2-1-8(11)5-9-7-14-4-3-12(9)16/h1-2,6,9,14H,3-5,7H2
InChIKeyCPZXMOWQLINQJU-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.08
Rot. Bonds3

About 3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one

3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one (PubChem CID 114451590) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one
PubChem CID114451590
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one
SMILESO=C1CCNCC1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H13BrN2O3/c13-11-6-10(15(17)18)2-1-8(11)5-9-7-14-4-3-12(9)16/h1-2,6,9,14H,3-5,7H2
InChIKeyCPZXMOWQLINQJU-UHFFFAOYSA-N
XLogP2.08
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.08
H-Bond Donors ≤ 51
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

3-[(2-bromo-4-nitrophenyl)methoxy]azetidine
CID 63106271
3-[(2-bromo-4-nitrophenyl)methoxy]piperidine
CID 62329388
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine
CID 82761275
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
2-(2-bromo-4-nitrophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119551744
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
4-[(2-bromo-4-nitrophenyl)methyl]thiolan-3-ol
CID 83190380
3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine
CID 81196624
1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane
CID 63472397
N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 79703825
4-[(2-bromo-4-nitrophenyl)methyl]-N-methylthiolan-3-amine
CID 83196191
1-(2-bromo-4-nitrophenyl)pentan-3-amine
CID 60791388

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one?
The IUPAC name of 3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one (CID 114451590) is 3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one.
What is the SMILES notation for 3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one?
The canonical SMILES for 3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one is O=C1CCNCC1Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one?
The InChIKey is CPZXMOWQLINQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-11-6-10(15(17)18)2-1-8(11)5-9-7-14-4-3-12(9)16/h1-2,6,9,14H,3-5,7H2.
What are the key properties of 3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one?
3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one has a molecular weight of 313.15 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one is sourced from PubChem (CID 114451590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).