1-(5-amino-2-bromophenyl)hex-5-yn-1-one

C12H12BrNO — CID 116602831

IUPAC1-(5-amino-2-bromophenyl)hex-5-yn-1-one
SMILESC#CCCCC(=O)c1cc(N)ccc1Br
InChIInChI=1S/C12H12BrNO/c1-2-3-4-5-12(15)10-8-9(14)6-7-11(10)13/h1,6-8H,3-5,14H2
InChIKeyGTZSGNKVBYSABS-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.02
Rot. Bonds4

About 1-(5-amino-2-bromophenyl)hex-5-yn-1-one

1-(5-amino-2-bromophenyl)hex-5-yn-1-one (PubChem CID 116602831) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 1-(5-amino-2-bromophenyl)hex-5-yn-1-one.

Molecular Properties

Compound Name1-(5-amino-2-bromophenyl)hex-5-yn-1-one
PubChem CID116602831
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name1-(5-amino-2-bromophenyl)hex-5-yn-1-one
SMILESC#CCCCC(=O)c1cc(N)ccc1Br
InChIInChI=1S/C12H12BrNO/c1-2-3-4-5-12(15)10-8-9(14)6-7-11(10)13/h1,6-8H,3-5,14H2
InChIKeyGTZSGNKVBYSABS-UHFFFAOYSA-N
XLogP3.02
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-bromo-N-hex-5-ynylbenzamide
CID 114158305
1-(5-amino-2-bromophenyl)undecan-1-one
CID 116602809
1-(5-amino-2-bromophenyl)-4,4-dimethylpentan-1-one
CID 116602750
1-(5-amino-2-bromophenyl)-3-methylsulfonylpropan-1-one
CID 116602931
1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one
CID 115798699
1-(5-bromo-2-fluorophenyl)hex-5-yn-1-one
CID 114894242
1-(3-bromo-2-fluorophenyl)hex-5-yn-1-one
CID 107957339
1-(2-bromo-5-methoxyphenyl)pent-4-yn-1-one
CID 105100838
1-(5-amino-2-bromophenyl)but-3-en-1-one
CID 116602737
1-(2-amino-4-bromophenyl)pent-4-yn-1-one
CID 116591891
1-(5-amino-2-bromophenyl)-2-cyclopentylethanone
CID 116602873
1-(5-amino-2-bromophenyl)-2-propan-2-yloxyethanone
CID 116602793

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-bromophenyl)hex-5-yn-1-one?
The IUPAC name of 1-(5-amino-2-bromophenyl)hex-5-yn-1-one (CID 116602831) is 1-(5-amino-2-bromophenyl)hex-5-yn-1-one.
What is the SMILES notation for 1-(5-amino-2-bromophenyl)hex-5-yn-1-one?
The canonical SMILES for 1-(5-amino-2-bromophenyl)hex-5-yn-1-one is C#CCCCC(=O)c1cc(N)ccc1Br.
What is the InChIKey of 1-(5-amino-2-bromophenyl)hex-5-yn-1-one?
The InChIKey is GTZSGNKVBYSABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-2-3-4-5-12(15)10-8-9(14)6-7-11(10)13/h1,6-8H,3-5,14H2.
What are the key properties of 1-(5-amino-2-bromophenyl)hex-5-yn-1-one?
1-(5-amino-2-bromophenyl)hex-5-yn-1-one has a molecular weight of 266.14 g/mol, XLogP of 3.02, 4 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)hex-5-yn-1-one is sourced from PubChem (CID 116602831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).