1-(4-amino-3,5-dichlorophenyl)-3-methylidenepentan-1-one

C12H13Cl2NO — CID 116609985

IUPAC1-(4-amino-3,5-dichlorophenyl)-3-methylidenepentan-1-one
SMILESC=C(CC)CC(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO/c1-3-7(2)4-11(16)8-5-9(13)12(15)10(14)6-8/h5-6H,2-4,15H2,1H3
InChIKeyYCKHKIZDAGQJBN-UHFFFAOYSA-N
MW258.15 g/mol
LogP4.11
Rot. Bonds4

About 1-(4-amino-3,5-dichlorophenyl)-3-methylidenepentan-1-one

1-(4-amino-3,5-dichlorophenyl)-3-methylidenepentan-1-one (PubChem CID 116609985) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-3-methylidenepentan-1-one.

Molecular Properties

Compound Name1-(4-amino-3,5-dichlorophenyl)-3-methylidenepentan-1-one
PubChem CID116609985
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-3-methylidenepentan-1-one
SMILESC=C(CC)CC(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO/c1-3-7(2)4-11(16)8-5-9(13)12(15)10(14)6-8/h5-6H,2-4,15H2,1H3
InChIKeyYCKHKIZDAGQJBN-UHFFFAOYSA-N
XLogP4.11
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 54.11
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-bromo-3-chlorophenyl)-3-methylidenepentan-1-one
CID 115781266
4-amino-3,5-dichloro-N-(3-ethylpentan-3-yl)benzamide
CID 82832878
1-(4-ethylphenyl)-3-methylidenepentan-1-one
CID 66044562
1-(4-amino-3,5-dichlorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 116609921
3-methylidene-1-(2-methyl-4-pyridinyl)pentan-1-one
CID 106754699
4-amino-3,5-dichloro-N-pentylbenzamide
CID 82786165
1-(4-amino-3-chloro-5-methylphenyl)-2-bromoethanone
CID 13355701
1-(4-amino-3-chloro-5-fluorophenyl)-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride
CID 22765874
4-amino-3,5-dichloro-N-octylbenzamide
CID 82832749
4-amino-3,5-dichloro-N-(3-methylpentan-2-yl)benzamide
CID 82833286
4-amino-3,5-dichloro-N-(2-hydroxyethyl)-N-methylbenzamide
CID 82832639
1-(4-amino-3,5-dichlorophenyl)-2-(3,5-difluorophenyl)ethanone
CID 105412077

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-3-methylidenepentan-1-one?
The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-3-methylidenepentan-1-one (CID 116609985) is 1-(4-amino-3,5-dichlorophenyl)-3-methylidenepentan-1-one.
What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-3-methylidenepentan-1-one?
The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-3-methylidenepentan-1-one is C=C(CC)CC(=O)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-3-methylidenepentan-1-one?
The InChIKey is YCKHKIZDAGQJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c1-3-7(2)4-11(16)8-5-9(13)12(15)10(14)6-8/h5-6H,2-4,15H2,1H3.
What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-3-methylidenepentan-1-one?
1-(4-amino-3,5-dichlorophenyl)-3-methylidenepentan-1-one has a molecular weight of 258.15 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dichlorophenyl)-3-methylidenepentan-1-one is sourced from PubChem (CID 116609985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).