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

C11H12BrNO — CID 82703917

IUPAC1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C11H12BrNO/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13/h3-6H,13H2,1-2H3
InChIKeyNBOPMUWFHIBRQE-UHFFFAOYSA-N
MW254.13 g/mol
LogP3.18
Rot. Bonds2

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

1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one (PubChem CID 82703917) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one
PubChem CID82703917
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C11H12BrNO/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13/h3-6H,13H2,1-2H3
InChIKeyNBOPMUWFHIBRQE-UHFFFAOYSA-N
XLogP3.18
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one
CID 115780811
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 79189818
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
CID 144689894
CID 144689894
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
CID 115780794
(2-amino-5-bromophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107223766
2-[(2-amino-5-bromobenzoyl)-methylamino]acetic acid
CID 82547324
(4-methylphenyl) 2-amino-5-bromobenzoate
CID 44829016
(2-amino-5-bromophenyl)-cyclopentylmethanone
CID 66998843
1-(2-hydroxyphenyl)-3-methylbut-2-en-1-one
CID 15261544

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one (CID 82703917) is 1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1cc(Br)ccc1N.
What is the InChIKey of 1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one?
The InChIKey is NBOPMUWFHIBRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13/h3-6H,13H2,1-2H3.
What are the key properties of 1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one?
1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one has a molecular weight of 254.13 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 82703917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).