1-(4-amino-3-bromophenyl)but-3-yn-1-one

C10H8BrNO — CID 116581965

IUPAC1-(4-amino-3-bromophenyl)but-3-yn-1-one
SMILESC#CCC(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C10H8BrNO/c1-2-3-10(13)7-4-5-9(12)8(11)6-7/h1,4-6H,3,12H2
InChIKeyZTNRIHCLVKTHTF-UHFFFAOYSA-N
MW238.08 g/mol
LogP2.24
Rot. Bonds2

About 1-(4-amino-3-bromophenyl)but-3-yn-1-one

1-(4-amino-3-bromophenyl)but-3-yn-1-one (PubChem CID 116581965) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 1-(4-amino-3-bromophenyl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(4-amino-3-bromophenyl)but-3-yn-1-one
PubChem CID116581965
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name1-(4-amino-3-bromophenyl)but-3-yn-1-one
SMILESC#CCC(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C10H8BrNO/c1-2-3-10(13)7-4-5-9(12)8(11)6-7/h1,4-6H,3,12H2
InChIKeyZTNRIHCLVKTHTF-UHFFFAOYSA-N
XLogP2.24
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3-bromophenyl)pent-4-en-1-one
CID 116582002
1-(4-amino-3-bromophenyl)decan-1-one
CID 65426067
1-(3-amino-5-bromophenyl)but-3-yn-1-one
CID 116597024
1-(4-amino-3-bromophenyl)-2-methylprop-2-en-1-one
CID 116582029
1-(3,4-dimethylphenyl)but-3-yn-1-one
CID 114962056
(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone
CID 54850336
1-(4-amino-3-bromophenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116582135
1-(3-bromo-4-chlorophenyl)pent-4-yn-1-one
CID 115565804
1-(4-amino-3-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 116582034
4-amino-N-(2-amino-2-oxoethoxy)-3-bromobenzamide
CID 112674135
4-amino-3-bromo-N-[(2R)-2-hydroxypropyl]benzamide
CID 107220998
1-(4-amino-3-bromophenyl)-4,4,4-trifluoro-3-methyl-3-(nitrosomethyl)butan-1-one
CID 123745464

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-bromophenyl)but-3-yn-1-one?
The IUPAC name of 1-(4-amino-3-bromophenyl)but-3-yn-1-one (CID 116581965) is 1-(4-amino-3-bromophenyl)but-3-yn-1-one.
What is the SMILES notation for 1-(4-amino-3-bromophenyl)but-3-yn-1-one?
The canonical SMILES for 1-(4-amino-3-bromophenyl)but-3-yn-1-one is C#CCC(=O)c1ccc(N)c(Br)c1.
What is the InChIKey of 1-(4-amino-3-bromophenyl)but-3-yn-1-one?
The InChIKey is ZTNRIHCLVKTHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c1-2-3-10(13)7-4-5-9(12)8(11)6-7/h1,4-6H,3,12H2.
What are the key properties of 1-(4-amino-3-bromophenyl)but-3-yn-1-one?
1-(4-amino-3-bromophenyl)but-3-yn-1-one has a molecular weight of 238.08 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-bromophenyl)but-3-yn-1-one is sourced from PubChem (CID 116581965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).