[2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone

C14H17BrN2O4 — CID 80662603

IUPAC[2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCCC2CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN2O4/c1-21-13-6-5-10(8-12(13)17(19)20)14(18)16-7-3-2-4-11(16)9-15/h5-6,8,11H,2-4,7,9H2,1H3
InChIKeyZEIZKUMYHQLTNJ-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.99
Rot. Bonds4

About [2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone

[2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone (PubChem CID 80662603) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is [2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
PubChem CID80662603
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name[2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCCC2CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN2O4/c1-21-13-6-5-10(8-12(13)17(19)20)14(18)16-7-3-2-4-11(16)9-15/h5-6,8,11H,2-4,7,9H2,1H3
InChIKeyZEIZKUMYHQLTNJ-UHFFFAOYSA-N
XLogP2.99
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2-(bromomethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639624
[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119467805
[3-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80658630
(2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 164592163
2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55564135
(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95354055
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
(3-methoxy-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115737634
(4-methoxy-3-nitrophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51253887
[3-(2-bromoethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 114801411
[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone
CID 116639403
[2-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784759

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone (CID 80662603) is [2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The canonical SMILES for [2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone is COc1ccc(C(=O)N2CCCCC2CBr)cc1[N+](=O)[O-].
What is the InChIKey of [2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
The InChIKey is ZEIZKUMYHQLTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-21-13-6-5-10(8-12(13)17(19)20)14(18)16-7-3-2-4-11(16)9-15/h5-6,8,11H,2-4,7,9H2,1H3.
What are the key properties of [2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone?
[2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone has a molecular weight of 357.20 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone is sourced from PubChem (CID 80662603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).