4-(3-bromophenyl)pent-1-yn-3-one

C11H9BrO — CID 123650502

IUPAC4-(3-bromophenyl)pent-1-yn-3-one
SMILESC#CC(=O)C(C)c1cccc(Br)c1
InChIInChI=1S/C11H9BrO/c1-3-11(13)8(2)9-5-4-6-10(12)7-9/h1,4-8H,2H3
InChIKeyNYGQKPMEGBGVBL-UHFFFAOYSA-N
MW237.10 g/mol
LogP2.75
Rot. Bonds2

About 4-(3-bromophenyl)pent-1-yn-3-one

4-(3-bromophenyl)pent-1-yn-3-one (PubChem CID 123650502) has the molecular formula C11H9BrO and a molecular weight of 237.10 g/mol. Its IUPAC name is 4-(3-bromophenyl)pent-1-yn-3-one.

Molecular Properties

Compound Name4-(3-bromophenyl)pent-1-yn-3-one
PubChem CID123650502
Molecular FormulaC11H9BrO
Molecular Weight237.10 g/mol
Exact Mass235.98
IUPAC Name4-(3-bromophenyl)pent-1-yn-3-one
SMILESC#CC(=O)C(C)c1cccc(Br)c1
InChIInChI=1S/C11H9BrO/c1-3-11(13)8(2)9-5-4-6-10(12)7-9/h1,4-8H,2H3
InChIKeyNYGQKPMEGBGVBL-UHFFFAOYSA-N
XLogP2.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.10
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenyl)propanehydrazide
CID 116843936
2-(3-bromophenyl)-N',N'-dimethylpropanehydrazide
CID 116848149
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028
N-[1-(3-bromophenyl)propyl]but-3-yn-2-amine
CID 114415261
2-(3-bromophenyl)-N-cyclopropylpropanamide
CID 176514290
3-(3-bromophenyl)-2-methylbutanoic acid
CID 130820149
N-[1-(3-bromophenyl)ethyl]hept-6-ynamide
CID 113349514
2-bromo-2-(3-bromophenyl)acetyl chloride
CID 18951135
1-(3-bromophenyl)-1-fluoropropan-2-one
CID 89296594
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
3-(3-bromophenyl)-2-fluorobutanoic acid
CID 130820150
2-(3-bromophenyl)-N-hexylpropanamide
CID 176514304

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)pent-1-yn-3-one?
The IUPAC name of 4-(3-bromophenyl)pent-1-yn-3-one (CID 123650502) is 4-(3-bromophenyl)pent-1-yn-3-one.
What is the SMILES notation for 4-(3-bromophenyl)pent-1-yn-3-one?
The canonical SMILES for 4-(3-bromophenyl)pent-1-yn-3-one is C#CC(=O)C(C)c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)pent-1-yn-3-one?
The InChIKey is NYGQKPMEGBGVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO/c1-3-11(13)8(2)9-5-4-6-10(12)7-9/h1,4-8H,2H3.
What are the key properties of 4-(3-bromophenyl)pent-1-yn-3-one?
4-(3-bromophenyl)pent-1-yn-3-one has a molecular weight of 237.10 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)pent-1-yn-3-one is sourced from PubChem (CID 123650502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).