1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one

C14H17BrO2 — CID 114973628

IUPAC1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one
SMILESCOc1ccc(Br)c(CC(=O)C(C)C2CC2)c1
InChIInChI=1S/C14H17BrO2/c1-9(10-3-4-10)14(16)8-11-7-12(17-2)5-6-13(11)15/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyZXCFCWDXXSMDMT-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.62
Rot. Bonds5

About 1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one

1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one (PubChem CID 114973628) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one
PubChem CID114973628
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one
SMILESCOc1ccc(Br)c(CC(=O)C(C)C2CC2)c1
InChIInChI=1S/C14H17BrO2/c1-9(10-3-4-10)14(16)8-11-7-12(17-2)5-6-13(11)15/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyZXCFCWDXXSMDMT-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428
1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-amine
CID 115862327
2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone
CID 80621821
2-(2-bromo-5-methoxyphenyl)-1-(3-methylcyclopentyl)ethanol
CID 65401737
5-amino-1-(2-bromo-5-methoxyphenyl)-4-methylpentan-2-one
CID 116596709
1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one
CID 105102302
1-(2-bromo-5-methoxyphenyl)pentan-2-one
CID 65327573
4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid
CID 81008924
2-(2-bromo-5-methoxyphenyl)-2-cyclopropylacetic acid
CID 175669181
2-(2-bromo-5-methoxyphenyl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449739
4-(2-bromo-5-methoxyphenyl)-1-cyclopropylbutan-1-one
CID 65325759
2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone
CID 114973642

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one (CID 114973628) is 1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one is COc1ccc(Br)c(CC(=O)C(C)C2CC2)c1.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one?
The InChIKey is ZXCFCWDXXSMDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-9(10-3-4-10)14(16)8-11-7-12(17-2)5-6-13(11)15/h5-7,9-10H,3-4,8H2,1-2H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one?
1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one has a molecular weight of 297.19 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one is sourced from PubChem (CID 114973628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).