1-[4-(azepane-1-carbonyl)phenyl]-2-bromoethanone

C15H18BrNO2 — CID 87232923

IUPAC1-[4-(azepane-1-carbonyl)phenyl]-2-bromoethanone
SMILESO=C(CBr)c1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C15H18BrNO2/c16-11-14(18)12-5-7-13(8-6-12)15(19)17-9-3-1-2-4-10-17/h5-8H,1-4,9-11H2
InChIKeyPTKCEXMDFPTHOI-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.28
Rot. Bonds3

About 1-[4-(azepane-1-carbonyl)phenyl]-2-bromoethanone

1-[4-(azepane-1-carbonyl)phenyl]-2-bromoethanone (PubChem CID 87232923) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-[4-(azepane-1-carbonyl)phenyl]-2-bromoethanone.

Molecular Properties

Compound Name1-[4-(azepane-1-carbonyl)phenyl]-2-bromoethanone
PubChem CID87232923
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name1-[4-(azepane-1-carbonyl)phenyl]-2-bromoethanone
SMILESO=C(CBr)c1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C15H18BrNO2/c16-11-14(18)12-5-7-13(8-6-12)15(19)17-9-3-1-2-4-10-17/h5-8H,1-4,9-11H2
InChIKeyPTKCEXMDFPTHOI-UHFFFAOYSA-N
XLogP3.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.28
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

[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile
CID 170943865
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone
CID 3681785
(4-iodophenyl)-piperidin-1-ylmethanone
CID 5149204
4-(azacycloundecane-1-carbonyl)benzamide
CID 22253818
[4-(aminomethyl)phenyl]-piperidin-1-ylmethanone
CID 7131263
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
2-[4-(azepane-1-carbonyl)phenyl]-3-bromopropanal
CID 174635778
[4-(hydroxyamino)phenyl]-piperidin-1-ylmethanone
CID 155525147

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepane-1-carbonyl)phenyl]-2-bromoethanone?
The IUPAC name of 1-[4-(azepane-1-carbonyl)phenyl]-2-bromoethanone (CID 87232923) is 1-[4-(azepane-1-carbonyl)phenyl]-2-bromoethanone.
What is the SMILES notation for 1-[4-(azepane-1-carbonyl)phenyl]-2-bromoethanone?
The canonical SMILES for 1-[4-(azepane-1-carbonyl)phenyl]-2-bromoethanone is O=C(CBr)c1ccc(C(=O)N2CCCCCC2)cc1.
What is the InChIKey of 1-[4-(azepane-1-carbonyl)phenyl]-2-bromoethanone?
The InChIKey is PTKCEXMDFPTHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c16-11-14(18)12-5-7-13(8-6-12)15(19)17-9-3-1-2-4-10-17/h5-8H,1-4,9-11H2.
What are the key properties of 1-[4-(azepane-1-carbonyl)phenyl]-2-bromoethanone?
1-[4-(azepane-1-carbonyl)phenyl]-2-bromoethanone has a molecular weight of 324.22 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepane-1-carbonyl)phenyl]-2-bromoethanone is sourced from PubChem (CID 87232923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).