(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone

C12H13BrN2O3 — CID 80660570

IUPAC(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCCC(Br)C1
InChIInChI=1S/C12H13BrN2O3/c13-9-4-3-7-14(8-9)12(16)10-5-1-2-6-11(10)15(17)18/h1-2,5-6,9H,3-4,7-8H2
InChIKeyBHEUQRZODXICLK-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.59
Rot. Bonds2

About (3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone

(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone (PubChem CID 80660570) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is (3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
PubChem CID80660570
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCCC(Br)C1
InChIInChI=1S/C12H13BrN2O3/c13-9-4-3-7-14(8-9)12(16)10-5-1-2-6-11(10)15(17)18/h1-2,5-6,9H,3-4,7-8H2
InChIKeyBHEUQRZODXICLK-UHFFFAOYSA-N
XLogP2.59
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 80661359
(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 80661458
(2-nitrophenyl)-(3-pyridin-4-yloxypiperidin-1-yl)methanone
CID 122255746
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 114680135
(3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 80660382
[3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 121146504
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 55030749
(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680
(3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone
CID 80660088
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 115746394

Frequently Asked Questions

What is the IUPAC name of (3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone?
The IUPAC name of (3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone (CID 80660570) is (3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone.
What is the SMILES notation for (3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone?
The canonical SMILES for (3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCCC(Br)C1.
What is the InChIKey of (3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone?
The InChIKey is BHEUQRZODXICLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-9-4-3-7-14(8-9)12(16)10-5-1-2-6-11(10)15(17)18/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of (3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone?
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone has a molecular weight of 313.15 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone is sourced from PubChem (CID 80660570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).