1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one

C11H10ClN3O — CID 168502469

IUPAC1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2c(N)ccnc2Cl)C1
InChIInChI=1S/C11H10ClN3O/c1-2-7-5-9(16)15(6-7)10-8(13)3-4-14-11(10)12/h1,3-4,7H,5-6H2,(H2,13,14)
InChIKeyHBQFNKNXVZQKML-UHFFFAOYSA-N
MW235.67 g/mol
LogP1.30
Rot. Bonds1

About 1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one

1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168502469) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one
PubChem CID168502469
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2c(N)ccnc2Cl)C1
InChIInChI=1S/C11H10ClN3O/c1-2-7-5-9(16)15(6-7)10-8(13)3-4-14-11(10)12/h1,3-4,7H,5-6H2,(H2,13,14)
InChIKeyHBQFNKNXVZQKML-UHFFFAOYSA-N
XLogP1.30
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-amino-2-chloro-4-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502470
1-(3-chloropyrazin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168503059
methyl 1-(4-amino-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694919
1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168501997
4-(aminomethyl)-1-(2,4-dichloro-3-pyridinyl)pyrrolidin-2-one
CID 168660485
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
1-(5-amino-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502286
1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168503065
4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one
CID 168502519
1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168502718
1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502733
4-ethynyl-1-(3-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168501383

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one (CID 168502469) is 1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2c(N)ccnc2Cl)C1.
What is the InChIKey of 1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is HBQFNKNXVZQKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-2-7-5-9(16)15(6-7)10-8(13)3-4-14-11(10)12/h1,3-4,7H,5-6H2,(H2,13,14).
What are the key properties of 1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one?
1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 235.67 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-chloro-3-pyridinyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).