1-(5-amino-2-bromophenyl)but-3-en-1-one

C10H10BrNO — CID 116602737

IUPAC1-(5-amino-2-bromophenyl)but-3-en-1-one
SMILESC=CCC(=O)c1cc(N)ccc1Br
InChIInChI=1S/C10H10BrNO/c1-2-3-10(13)8-6-7(12)4-5-9(8)11/h2,4-6H,1,3,12H2
InChIKeySQHMHJSYBPFJOC-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.79
Rot. Bonds3

About 1-(5-amino-2-bromophenyl)but-3-en-1-one

1-(5-amino-2-bromophenyl)but-3-en-1-one (PubChem CID 116602737) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 1-(5-amino-2-bromophenyl)but-3-en-1-one.

Molecular Properties

Compound Name1-(5-amino-2-bromophenyl)but-3-en-1-one
PubChem CID116602737
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name1-(5-amino-2-bromophenyl)but-3-en-1-one
SMILESC=CCC(=O)c1cc(N)ccc1Br
InChIInChI=1S/C10H10BrNO/c1-2-3-10(13)8-6-7(12)4-5-9(8)11/h2,4-6H,1,3,12H2
InChIKeySQHMHJSYBPFJOC-UHFFFAOYSA-N
XLogP2.79
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(5-amino-2-bromophenyl)-4,4-dimethylpentan-1-one
CID 116602750
1-(5-amino-2-bromophenyl)-3-methylsulfonylpropan-1-one
CID 116602931
1-(5-amino-2-bromophenyl)-2-cyclopentylethanone
CID 116602873
1-(5-amino-2-bromophenyl)undecan-1-one
CID 116602809
1-(5-amino-2-bromophenyl)-2-propan-2-yloxyethanone
CID 116602793
1-(5-amino-2-bromophenyl)hex-5-yn-1-one
CID 116602831
1-(5-amino-2-bromophenyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 106272753
1-(3-aminonaphthalen-2-yl)but-3-en-1-one
CID 116560321
1-(4-bromo-3-methylphenyl)but-3-en-1-one
CID 114964272
(5-amino-2-bromophenyl)-(2,6-dimethoxyphenyl)methanone
CID 116811602
2-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid
CID 115297308
5-amino-2-bromo-N-[(2R)-2-hydroxypropyl]benzamide
CID 107211065

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-bromophenyl)but-3-en-1-one?
The IUPAC name of 1-(5-amino-2-bromophenyl)but-3-en-1-one (CID 116602737) is 1-(5-amino-2-bromophenyl)but-3-en-1-one.
What is the SMILES notation for 1-(5-amino-2-bromophenyl)but-3-en-1-one?
The canonical SMILES for 1-(5-amino-2-bromophenyl)but-3-en-1-one is C=CCC(=O)c1cc(N)ccc1Br.
What is the InChIKey of 1-(5-amino-2-bromophenyl)but-3-en-1-one?
The InChIKey is SQHMHJSYBPFJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c1-2-3-10(13)8-6-7(12)4-5-9(8)11/h2,4-6H,1,3,12H2.
What are the key properties of 1-(5-amino-2-bromophenyl)but-3-en-1-one?
1-(5-amino-2-bromophenyl)but-3-en-1-one has a molecular weight of 240.10 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-bromophenyl)but-3-en-1-one is sourced from PubChem (CID 116602737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).