(4-bromo-3-methylphenyl)-cyclobutylmethanone

C12H13BrO — CID 115811405

IUPAC(4-bromo-3-methylphenyl)-cyclobutylmethanone
SMILESCc1cc(C(=O)C2CCC2)ccc1Br
InChIInChI=1S/C12H13BrO/c1-8-7-10(5-6-11(8)13)12(14)9-3-2-4-9/h5-7,9H,2-4H2,1H3
InChIKeyOFCPNEXBPCVUFP-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.74
Rot. Bonds2

About (4-bromo-3-methylphenyl)-cyclobutylmethanone

(4-bromo-3-methylphenyl)-cyclobutylmethanone (PubChem CID 115811405) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl)-cyclobutylmethanone.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl)-cyclobutylmethanone
PubChem CID115811405
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name(4-bromo-3-methylphenyl)-cyclobutylmethanone
SMILESCc1cc(C(=O)C2CCC2)ccc1Br
InChIInChI=1S/C12H13BrO/c1-8-7-10(5-6-11(8)13)12(14)9-3-2-4-9/h5-7,9H,2-4H2,1H3
InChIKeyOFCPNEXBPCVUFP-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4-bromo-3-methylphenyl)-piperidin-4-ylmethanone
CID 82553719
(3-bromo-4-methylphenyl)-cyclopentylmethanone
CID 82122935
(4-bromo-3,5-dimethylphenyl)-cyclobutylmethanone
CID 114329540
cyclobutyl-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 175669825
(4-bromo-3,5-dimethylphenyl)-cyclohexylmethanone
CID 114329532
cycloheptyl-(4-fluoro-3-methylphenyl)methanone
CID 65399772
(3-bromo-4-hydroxyphenyl)-cyclopentylmethanone
CID 12943328
4-bromo-N-cyclopentyl-3-methylbenzamide
CID 46738751
cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid
CID 53471360
1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone
CID 114974638
(3-aminocyclohexyl)-(3,4-dimethylphenyl)methanone
CID 116568873
4-bromo-N-(2-cyanocyclopentyl)-3-methylbenzamide
CID 113339251

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl)-cyclobutylmethanone?
The IUPAC name of (4-bromo-3-methylphenyl)-cyclobutylmethanone (CID 115811405) is (4-bromo-3-methylphenyl)-cyclobutylmethanone.
What is the SMILES notation for (4-bromo-3-methylphenyl)-cyclobutylmethanone?
The canonical SMILES for (4-bromo-3-methylphenyl)-cyclobutylmethanone is Cc1cc(C(=O)C2CCC2)ccc1Br.
What is the InChIKey of (4-bromo-3-methylphenyl)-cyclobutylmethanone?
The InChIKey is OFCPNEXBPCVUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-8-7-10(5-6-11(8)13)12(14)9-3-2-4-9/h5-7,9H,2-4H2,1H3.
What are the key properties of (4-bromo-3-methylphenyl)-cyclobutylmethanone?
(4-bromo-3-methylphenyl)-cyclobutylmethanone has a molecular weight of 253.14 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl)-cyclobutylmethanone is sourced from PubChem (CID 115811405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).