(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone

C13H16BrNO2 — CID 80660380

IUPAC(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCC(Br)C2)c1
InChIInChI=1S/C13H16BrNO2/c1-17-12-6-2-4-10(8-12)13(16)15-7-3-5-11(14)9-15/h2,4,6,8,11H,3,5,7,9H2,1H3
InChIKeyQVBUCZAQQWZXON-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.69
Rot. Bonds2

About (3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone

(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone (PubChem CID 80660380) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone
PubChem CID80660380
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCC(Br)C2)c1
InChIInChI=1S/C13H16BrNO2/c1-17-12-6-2-4-10(8-12)13(16)15-7-3-5-11(14)9-15/h2,4,6,8,11H,3,5,7,9H2,1H3
InChIKeyQVBUCZAQQWZXON-UHFFFAOYSA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
[1-(3-methoxybenzoyl)piperidin-3-yl]-(4-methylphenyl)methanone
CID 110394605
(3-bromopiperidin-1-yl)-[3-(dimethylamino)phenyl]methanone
CID 80660078
(3-methoxyphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 122132316
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
2-[1-(3-methoxybenzoyl)piperidin-3-yl]-6-methyl-1H-pyridin-4-one
CID 110225032
[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 42461601
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820
(3-methoxyphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 51710348
(4-cyclopentylpiperazin-1-yl)-(3-methoxyphenyl)methanone;oxalic acid
CID 17366000

Frequently Asked Questions

What is the IUPAC name of (3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone?
The IUPAC name of (3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone (CID 80660380) is (3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone.
What is the SMILES notation for (3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone?
The canonical SMILES for (3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCCC(Br)C2)c1.
What is the InChIKey of (3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone?
The InChIKey is QVBUCZAQQWZXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-17-12-6-2-4-10(8-12)13(16)15-7-3-5-11(14)9-15/h2,4,6,8,11H,3,5,7,9H2,1H3.
What are the key properties of (3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone?
(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone has a molecular weight of 298.18 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone is sourced from PubChem (CID 80660380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).