1-(3-chloro-4-pyridinyl)-3-(prop-2-ynylamino)propan-2-one

C11H11ClN2O — CID 116589399

IUPAC1-(3-chloro-4-pyridinyl)-3-(prop-2-ynylamino)propan-2-one
SMILESC#CCNCC(=O)Cc1ccncc1Cl
InChIInChI=1S/C11H11ClN2O/c1-2-4-13-7-10(15)6-9-3-5-14-8-11(9)12/h1,3,5,8,13H,4,6-7H2
InChIKeyFUSJTMMKCKKSNN-UHFFFAOYSA-N
MW222.68 g/mol
LogP1.07
Rot. Bonds5

About 1-(3-chloro-4-pyridinyl)-3-(prop-2-ynylamino)propan-2-one

1-(3-chloro-4-pyridinyl)-3-(prop-2-ynylamino)propan-2-one (PubChem CID 116589399) has the molecular formula C11H11ClN2O and a molecular weight of 222.68 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridinyl)-3-(prop-2-ynylamino)propan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-pyridinyl)-3-(prop-2-ynylamino)propan-2-one
PubChem CID116589399
Molecular FormulaC11H11ClN2O
Molecular Weight222.68 g/mol
Exact Mass222.06
IUPAC Name1-(3-chloro-4-pyridinyl)-3-(prop-2-ynylamino)propan-2-one
SMILESC#CCNCC(=O)Cc1ccncc1Cl
InChIInChI=1S/C11H11ClN2O/c1-2-4-13-7-10(15)6-9-3-5-14-8-11(9)12/h1,3,5,8,13H,4,6-7H2
InChIKeyFUSJTMMKCKKSNN-UHFFFAOYSA-N
XLogP1.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one
CID 116588823
1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470
4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one
CID 116608406
1-(3-chloro-4-pyridinyl)-5-hydroxypentan-2-one
CID 106677511
1-(3-chloro-4-pyridinyl)octan-2-one
CID 114753056
(3-chloro-4-pyridinyl)methylcarbamic acid
CID 176952397
1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047726
1-(furan-2-yl)-3-(prop-2-ynylamino)propan-2-one
CID 116589494
N-[4-(dimethylamino)-3-pyridinyl]-2-(prop-2-ynylamino)acetamide
CID 79287454
1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one
CID 112655389
1-(prop-2-ynylamino)pent-4-yn-2-one
CID 116589319
1-(3-chloro-4-pyridinyl)-3-naphthalen-2-ylpropan-2-one
CID 105107606

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridinyl)-3-(prop-2-ynylamino)propan-2-one?
The IUPAC name of 1-(3-chloro-4-pyridinyl)-3-(prop-2-ynylamino)propan-2-one (CID 116589399) is 1-(3-chloro-4-pyridinyl)-3-(prop-2-ynylamino)propan-2-one.
What is the SMILES notation for 1-(3-chloro-4-pyridinyl)-3-(prop-2-ynylamino)propan-2-one?
The canonical SMILES for 1-(3-chloro-4-pyridinyl)-3-(prop-2-ynylamino)propan-2-one is C#CCNCC(=O)Cc1ccncc1Cl.
What is the InChIKey of 1-(3-chloro-4-pyridinyl)-3-(prop-2-ynylamino)propan-2-one?
The InChIKey is FUSJTMMKCKKSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-2-4-13-7-10(15)6-9-3-5-14-8-11(9)12/h1,3,5,8,13H,4,6-7H2.
What are the key properties of 1-(3-chloro-4-pyridinyl)-3-(prop-2-ynylamino)propan-2-one?
1-(3-chloro-4-pyridinyl)-3-(prop-2-ynylamino)propan-2-one has a molecular weight of 222.68 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyridinyl)-3-(prop-2-ynylamino)propan-2-one is sourced from PubChem (CID 116589399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).