3-[(3-bromophenyl)methyl]cycloheptan-1-one

C14H17BrO — CID 64503625

IUPAC3-[(3-bromophenyl)methyl]cycloheptan-1-one
SMILESO=C1CCCCC(Cc2cccc(Br)c2)C1
InChIInChI=1S/C14H17BrO/c15-13-6-3-5-11(9-13)8-12-4-1-2-7-14(16)10-12/h3,5-6,9,12H,1-2,4,7-8,10H2
InChIKeyZOAMEMMXIAYPEK-UHFFFAOYSA-N
MW281.19 g/mol
LogP4.14
Rot. Bonds2

About 3-[(3-bromophenyl)methyl]cycloheptan-1-one

3-[(3-bromophenyl)methyl]cycloheptan-1-one (PubChem CID 64503625) has the molecular formula C14H17BrO and a molecular weight of 281.19 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]cycloheptan-1-one.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]cycloheptan-1-one
PubChem CID64503625
Molecular FormulaC14H17BrO
Molecular Weight281.19 g/mol
Exact Mass280.05
IUPAC Name3-[(3-bromophenyl)methyl]cycloheptan-1-one
SMILESO=C1CCCCC(Cc2cccc(Br)c2)C1
InChIInChI=1S/C14H17BrO/c15-13-6-3-5-11(9-13)8-12-4-1-2-7-14(16)10-12/h3,5-6,9,12H,1-2,4,7-8,10H2
InChIKeyZOAMEMMXIAYPEK-UHFFFAOYSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(3-methylphenyl)methyl]cyclohexan-1-one
CID 64520140
3-[(3,4-difluorophenyl)methyl]cycloheptan-1-one
CID 82924472
3-[(3-bromophenyl)methyl]cycloheptan-1-ol
CID 64515099
3-[(3-bromophenyl)methoxy]cyclohexan-1-one
CID 82826289
3-[(4-fluorophenyl)methyl]cyclohexan-1-one
CID 13439748
3-[(4-chlorophenyl)methyl]cyclohexan-1-one
CID 64519939
3-[(3-bromophenyl)methyl]azetidine;hydrochloride
CID 137347061
3-[(5-bromofuran-2-yl)methyl]cyclohexan-1-one
CID 130643814
3-[(3-bromophenyl)methyl]-2-methylcyclopentan-1-one
CID 64910250
N-[(3-bromophenyl)methyl]-1-cyclohexylmethanamine
CID 43215546
1-bromo-4-(cyclopentylmethyl)benzene
CID 18754946
1-[(3-bromophenyl)methyl]azepane-2,7-dione
CID 60976376

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]cycloheptan-1-one?
The IUPAC name of 3-[(3-bromophenyl)methyl]cycloheptan-1-one (CID 64503625) is 3-[(3-bromophenyl)methyl]cycloheptan-1-one.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]cycloheptan-1-one?
The canonical SMILES for 3-[(3-bromophenyl)methyl]cycloheptan-1-one is O=C1CCCCC(Cc2cccc(Br)c2)C1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]cycloheptan-1-one?
The InChIKey is ZOAMEMMXIAYPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO/c15-13-6-3-5-11(9-13)8-12-4-1-2-7-14(16)10-12/h3,5-6,9,12H,1-2,4,7-8,10H2.
What are the key properties of 3-[(3-bromophenyl)methyl]cycloheptan-1-one?
3-[(3-bromophenyl)methyl]cycloheptan-1-one has a molecular weight of 281.19 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]cycloheptan-1-one is sourced from PubChem (CID 64503625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).