1-(3-amino-5-chlorophenyl)pent-3-yn-1-one

C11H10ClNO — CID 116597316

IUPAC1-(3-amino-5-chlorophenyl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1cc(N)cc(Cl)c1
InChIInChI=1S/C11H10ClNO/c1-2-3-4-11(14)8-5-9(12)7-10(13)6-8/h5-7H,4,13H2,1H3
InChIKeyBSCXVDQOUWJGPR-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.52
Rot. Bonds2

About 1-(3-amino-5-chlorophenyl)pent-3-yn-1-one

1-(3-amino-5-chlorophenyl)pent-3-yn-1-one (PubChem CID 116597316) has the molecular formula C11H10ClNO and a molecular weight of 207.66 g/mol. Its IUPAC name is 1-(3-amino-5-chlorophenyl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(3-amino-5-chlorophenyl)pent-3-yn-1-one
PubChem CID116597316
Molecular FormulaC11H10ClNO
Molecular Weight207.66 g/mol
Exact Mass207.05
IUPAC Name1-(3-amino-5-chlorophenyl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1cc(N)cc(Cl)c1
InChIInChI=1S/C11H10ClNO/c1-2-3-4-11(14)8-5-9(12)7-10(13)6-8/h5-7H,4,13H2,1H3
InChIKeyBSCXVDQOUWJGPR-UHFFFAOYSA-N
XLogP2.52
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one
CID 116597298
1-(3-amino-5-chlorophenyl)-2-(4-chlorophenyl)ethanone
CID 116597278
1-(3-amino-5-chlorophenyl)-2-propoxyethanone
CID 116597435
1-(5-chloro-2-methylphenyl)pent-3-yn-1-one
CID 114964909
1-(4-chloro-3-methylphenyl)pent-3-yn-1-one
CID 114964954
1-(3-amino-5-chlorophenyl)-2-(2-chloro-4-methylphenyl)ethanone
CID 106871319
1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone
CID 116597330
1-(3-bromo-5-chlorophenyl)hex-4-yn-1-one
CID 107944754
1-(3-amino-5-chlorophenyl)-3-methylbut-2-en-1-one
CID 116597517
1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062342
1-(3-amino-5-chlorophenyl)-2-(furan-3-yl)ethanone
CID 116597474
3-amino-5-chloro-N',N'-dimethylbenzohydrazide
CID 83013027

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-chlorophenyl)pent-3-yn-1-one?
The IUPAC name of 1-(3-amino-5-chlorophenyl)pent-3-yn-1-one (CID 116597316) is 1-(3-amino-5-chlorophenyl)pent-3-yn-1-one.
What is the SMILES notation for 1-(3-amino-5-chlorophenyl)pent-3-yn-1-one?
The canonical SMILES for 1-(3-amino-5-chlorophenyl)pent-3-yn-1-one is CC#CCC(=O)c1cc(N)cc(Cl)c1.
What is the InChIKey of 1-(3-amino-5-chlorophenyl)pent-3-yn-1-one?
The InChIKey is BSCXVDQOUWJGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO/c1-2-3-4-11(14)8-5-9(12)7-10(13)6-8/h5-7H,4,13H2,1H3.
What are the key properties of 1-(3-amino-5-chlorophenyl)pent-3-yn-1-one?
1-(3-amino-5-chlorophenyl)pent-3-yn-1-one has a molecular weight of 207.66 g/mol, XLogP of 2.52, 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)pent-3-yn-1-one is sourced from PubChem (CID 116597316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).