[4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone

C14H17BrN2O3 — CID 80677628

IUPAC[4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N1CCC(CBr)CC1
InChIInChI=1S/C14H17BrN2O3/c1-10-3-2-4-12(17(19)20)13(10)14(18)16-7-5-11(9-15)6-8-16/h2-4,11H,5-9H2,1H3
InChIKeyOZOQFTGLJBWNRA-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.15
Rot. Bonds3

About [4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone

[4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone (PubChem CID 80677628) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is [4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
PubChem CID80677628
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name[4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N1CCC(CBr)CC1
InChIInChI=1S/C14H17BrN2O3/c1-10-3-2-4-12(17(19)20)13(10)14(18)16-7-5-11(9-15)6-8-16/h2-4,11H,5-9H2,1H3
InChIKeyOZOQFTGLJBWNRA-UHFFFAOYSA-N
XLogP3.15
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.15
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-(2-bromoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 114801733
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 80677438
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63395864
[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63595851
(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 80661458
[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 115300091
(3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 106671007
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-nitrophenyl)methanone
CID 115313998
[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 107224584
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 103975798
(2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63659153
[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone
CID 124627712

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone (CID 80677628) is [4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone.
What is the SMILES notation for [4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The canonical SMILES for [4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone is Cc1cccc([N+](=O)[O-])c1C(=O)N1CCC(CBr)CC1.
What is the InChIKey of [4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The InChIKey is OZOQFTGLJBWNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-10-3-2-4-12(17(19)20)13(10)14(18)16-7-5-11(9-15)6-8-16/h2-4,11H,5-9H2,1H3.
What are the key properties of [4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
[4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone has a molecular weight of 341.21 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone is sourced from PubChem (CID 80677628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).