1-(4-amino-3-bromophenyl)pent-4-en-1-one

C11H12BrNO — CID 116582002

IUPAC1-(4-amino-3-bromophenyl)pent-4-en-1-one
SMILESC=CCCC(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C11H12BrNO/c1-2-3-4-11(14)8-5-6-10(13)9(12)7-8/h2,5-7H,1,3-4,13H2
InChIKeyLSHMAPWSHAIBEI-UHFFFAOYSA-N
MW254.13 g/mol
LogP3.18
Rot. Bonds4

About 1-(4-amino-3-bromophenyl)pent-4-en-1-one

1-(4-amino-3-bromophenyl)pent-4-en-1-one (PubChem CID 116582002) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 1-(4-amino-3-bromophenyl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(4-amino-3-bromophenyl)pent-4-en-1-one
PubChem CID116582002
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name1-(4-amino-3-bromophenyl)pent-4-en-1-one
SMILESC=CCCC(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C11H12BrNO/c1-2-3-4-11(14)8-5-6-10(13)9(12)7-8/h2,5-7H,1,3-4,13H2
InChIKeyLSHMAPWSHAIBEI-UHFFFAOYSA-N
XLogP3.18
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 53.18
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-(4-amino-3-bromophenyl)decan-1-one
CID 65426067
1-(4-amino-3-fluorophenyl)hex-5-en-1-one
CID 116547272
1-(4-amino-3-bromophenyl)but-3-yn-1-one
CID 116581965
1-(4-amino-3-chlorophenyl)oct-7-en-1-one
CID 107010902
1-(4-chloro-3-methylphenyl)pent-4-en-1-one
CID 114974964
1-(4-prop-1-en-2-ylphenyl)pent-4-en-1-one
CID 177043900
1-(2,4-dibromophenyl)pent-4-en-1-one
CID 107944518
1-(3,4-diethoxyphenyl)pent-4-en-1-one
CID 114974982
1-(3-amino-4-bromophenyl)-3-bromopropan-1-one
CID 118813184
1-(4-amino-3-bromophenyl)-2-methylprop-2-en-1-one
CID 116582029
1-(3-methoxy-4-methylphenyl)pent-4-en-1-one
CID 114974988
1-(4-amino-3-bromophenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116582135

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-bromophenyl)pent-4-en-1-one?
The IUPAC name of 1-(4-amino-3-bromophenyl)pent-4-en-1-one (CID 116582002) is 1-(4-amino-3-bromophenyl)pent-4-en-1-one.
What is the SMILES notation for 1-(4-amino-3-bromophenyl)pent-4-en-1-one?
The canonical SMILES for 1-(4-amino-3-bromophenyl)pent-4-en-1-one is C=CCCC(=O)c1ccc(N)c(Br)c1.
What is the InChIKey of 1-(4-amino-3-bromophenyl)pent-4-en-1-one?
The InChIKey is LSHMAPWSHAIBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-2-3-4-11(14)8-5-6-10(13)9(12)7-8/h2,5-7H,1,3-4,13H2.
What are the key properties of 1-(4-amino-3-bromophenyl)pent-4-en-1-one?
1-(4-amino-3-bromophenyl)pent-4-en-1-one has a molecular weight of 254.13 g/mol, XLogP of 3.18, 4 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)pent-4-en-1-one is sourced from PubChem (CID 116582002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).