1-[2-(2-bromophenyl)-2-oxoethyl]azepan-2-one

C14H16BrNO2 — CID 62023147

IUPAC1-[2-(2-bromophenyl)-2-oxoethyl]azepan-2-one
SMILESO=C(CN1CCCCCC1=O)c1ccccc1Br
InChIInChI=1S/C14H16BrNO2/c15-12-7-4-3-6-11(12)13(17)10-16-9-5-1-2-8-14(16)18/h3-4,6-7H,1-2,5,8-10H2
InChIKeyGTRCXUCUHAOQGX-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.03
Rot. Bonds3

About 1-[2-(2-bromophenyl)-2-oxoethyl]azepan-2-one

1-[2-(2-bromophenyl)-2-oxoethyl]azepan-2-one (PubChem CID 62023147) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)-2-oxoethyl]azepan-2-one
PubChem CID62023147
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name1-[2-(2-bromophenyl)-2-oxoethyl]azepan-2-one
SMILESO=C(CN1CCCCCC1=O)c1ccccc1Br
InChIInChI=1S/C14H16BrNO2/c15-12-7-4-3-6-11(12)13(17)10-16-9-5-1-2-8-14(16)18/h3-4,6-7H,1-2,5,8-10H2
InChIKeyGTRCXUCUHAOQGX-UHFFFAOYSA-N
XLogP3.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2-chlorophenyl)-2-oxoethyl]azepan-2-one
CID 62024083
1-[2-(2-methylphenyl)-2-oxoethyl]azocan-2-one
CID 62019552
1-[2-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018810
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]piperidin-2-one
CID 62025390
1-[2-(1H-indol-3-yl)-2-oxoethyl]piperidin-2-one
CID 14192560
1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]azepan-2-one
CID 62023902
1-[2-(3-hydroxyphenyl)-2-oxoethyl]piperidin-2-one
CID 105492599
1-[2-(1-benzofuran-2-yl)-2-oxoethyl]azocan-2-one
CID 62018083
1-[2-(1-benzofuran-2-yl)-2-oxoethyl]azepan-2-one
CID 62025543
1-[2-(3-bromophenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018803
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-2-one
CID 62023560
4-[2-(2-bromophenyl)-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-b]azepin-5-one
CID 63747928

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)-2-oxoethyl]azepan-2-one?
The IUPAC name of 1-[2-(2-bromophenyl)-2-oxoethyl]azepan-2-one (CID 62023147) is 1-[2-(2-bromophenyl)-2-oxoethyl]azepan-2-one.
What is the SMILES notation for 1-[2-(2-bromophenyl)-2-oxoethyl]azepan-2-one?
The canonical SMILES for 1-[2-(2-bromophenyl)-2-oxoethyl]azepan-2-one is O=C(CN1CCCCCC1=O)c1ccccc1Br.
What is the InChIKey of 1-[2-(2-bromophenyl)-2-oxoethyl]azepan-2-one?
The InChIKey is GTRCXUCUHAOQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c15-12-7-4-3-6-11(12)13(17)10-16-9-5-1-2-8-14(16)18/h3-4,6-7H,1-2,5,8-10H2.
What are the key properties of 1-[2-(2-bromophenyl)-2-oxoethyl]azepan-2-one?
1-[2-(2-bromophenyl)-2-oxoethyl]azepan-2-one has a molecular weight of 310.19 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 62023147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).