2-bromo-3-methyl-1-(2-phenylcyclopropyl)but-2-en-1-one

C14H15BrO — CID 59864944

IUPAC2-bromo-3-methyl-1-(2-phenylcyclopropyl)but-2-en-1-one
SMILESCC(C)=C(Br)C(=O)C1CC1c1ccccc1
InChIInChI=1S/C14H15BrO/c1-9(2)13(15)14(16)12-8-11(12)10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3
InChIKeyLKWZGJASLAAMCU-UHFFFAOYSA-N
MW279.18 g/mol
LogP4.05
Rot. Bonds3

About 2-bromo-3-methyl-1-(2-phenylcyclopropyl)but-2-en-1-one

2-bromo-3-methyl-1-(2-phenylcyclopropyl)but-2-en-1-one (PubChem CID 59864944) has the molecular formula C14H15BrO and a molecular weight of 279.18 g/mol. Its IUPAC name is 2-bromo-3-methyl-1-(2-phenylcyclopropyl)but-2-en-1-one.

Molecular Properties

Compound Name2-bromo-3-methyl-1-(2-phenylcyclopropyl)but-2-en-1-one
PubChem CID59864944
Molecular FormulaC14H15BrO
Molecular Weight279.18 g/mol
Exact Mass278.03
IUPAC Name2-bromo-3-methyl-1-(2-phenylcyclopropyl)but-2-en-1-one
SMILESCC(C)=C(Br)C(=O)C1CC1c1ccccc1
InChIInChI=1S/C14H15BrO/c1-9(2)13(15)14(16)12-8-11(12)10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3
InChIKeyLKWZGJASLAAMCU-UHFFFAOYSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
2,2-dimethyl-1-(2-phenylcyclopropyl)propan-1-one
CID 76612897
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
[(1R,2R)-2-[(2E)-5-methylhexa-2,4-dien-2-yl]cyclopropyl]benzene
CID 11672948
2-chloro-1-[(1S,2R)-2-phenylcyclopropyl]ethanone
CID 164769669
cis-(1R,2S)-N-(4-acetamidophenyl)-2-phenylcyclopropane-1-carboxamide
CID 7071046
acetic acid;trans-(1R,2S)-2-phenylcyclopropan-1-amine
CID 22216545
2,2,2-trifluoro-1-[(1R,2R)-2-phenylcyclopropyl]ethanone
CID 45081115
2-methyl-2-phenyl-1-(2-phenylcyclopropyl)propan-1-one
CID 116517019
N-methoxy-2-phenylcyclopropane-1-carboxamide
CID 72524749
2,2-dimethoxy-1-(2-phenylcyclopropyl)ethanone
CID 116517110

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-1-(2-phenylcyclopropyl)but-2-en-1-one?
The IUPAC name of 2-bromo-3-methyl-1-(2-phenylcyclopropyl)but-2-en-1-one (CID 59864944) is 2-bromo-3-methyl-1-(2-phenylcyclopropyl)but-2-en-1-one.
What is the SMILES notation for 2-bromo-3-methyl-1-(2-phenylcyclopropyl)but-2-en-1-one?
The canonical SMILES for 2-bromo-3-methyl-1-(2-phenylcyclopropyl)but-2-en-1-one is CC(C)=C(Br)C(=O)C1CC1c1ccccc1.
What is the InChIKey of 2-bromo-3-methyl-1-(2-phenylcyclopropyl)but-2-en-1-one?
The InChIKey is LKWZGJASLAAMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO/c1-9(2)13(15)14(16)12-8-11(12)10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3.
What are the key properties of 2-bromo-3-methyl-1-(2-phenylcyclopropyl)but-2-en-1-one?
2-bromo-3-methyl-1-(2-phenylcyclopropyl)but-2-en-1-one has a molecular weight of 279.18 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-1-(2-phenylcyclopropyl)but-2-en-1-one is sourced from PubChem (CID 59864944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).