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

C11H12ClNO — CID 116597517

IUPAC1-(3-amino-5-chlorophenyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cc(N)cc(Cl)c1
InChIInChI=1S/C11H12ClNO/c1-7(2)3-11(14)8-4-9(12)6-10(13)5-8/h3-6H,13H2,1-2H3
InChIKeyYVEBAICENWKLHH-UHFFFAOYSA-N
MW209.68 g/mol
LogP3.07
Rot. Bonds2

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

1-(3-amino-5-chlorophenyl)-3-methylbut-2-en-1-one (PubChem CID 116597517) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 1-(3-amino-5-chlorophenyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(3-amino-5-chlorophenyl)-3-methylbut-2-en-1-one
PubChem CID116597517
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name1-(3-amino-5-chlorophenyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cc(N)cc(Cl)c1
InChIInChI=1S/C11H12ClNO/c1-7(2)3-11(14)8-4-9(12)6-10(13)5-8/h3-6H,13H2,1-2H3
InChIKeyYVEBAICENWKLHH-UHFFFAOYSA-N
XLogP3.07
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 53.07
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

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1-(2-Amino-5-chlorophenyl)ethanone
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1-(3-Aminophenyl)butan-1-one
CID 137288
2-Amino-4-chlorobenzophenone
CID 11183857
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2'-Amino-5'-chloro-4'-fluoroacetophenone
CID 16221386
6-amino-5-chloro-2,3-dihydro-1H-inden-1-one
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1-(2-Amino-3-chlorophenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-chlorophenyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(3-amino-5-chlorophenyl)-3-methylbut-2-en-1-one (CID 116597517) is 1-(3-amino-5-chlorophenyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(3-amino-5-chlorophenyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(3-amino-5-chlorophenyl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1cc(N)cc(Cl)c1.
What is the InChIKey of 1-(3-amino-5-chlorophenyl)-3-methylbut-2-en-1-one?
The InChIKey is YVEBAICENWKLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-7(2)3-11(14)8-4-9(12)6-10(13)5-8/h3-6H,13H2,1-2H3.
What are the key properties of 1-(3-amino-5-chlorophenyl)-3-methylbut-2-en-1-one?
1-(3-amino-5-chlorophenyl)-3-methylbut-2-en-1-one has a molecular weight of 209.68 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-chlorophenyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 116597517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).