5-[(1R)-1-aminobut-3-enyl]-6-chloro-1H-pyridin-2-one

C9H11ClN2O — CID 130674421

IUPAC5-[(1R)-1-aminobut-3-enyl]-6-chloro-1H-pyridin-2-one
SMILESC=CC[C@@H](N)c1ccc(=O)[nH]c1Cl
InChIInChI=1S/C9H11ClN2O/c1-2-3-7(11)6-4-5-8(13)12-9(6)10/h2,4-5,7H,1,3,11H2,(H,12,13)/t7-/m1/s1
InChIKeySSFGICQAHAYUQL-SSDOTTSWSA-N
MW198.65 g/mol
LogP1.60
Rot. Bonds3

About 5-[(1R)-1-aminobut-3-enyl]-6-chloro-1H-pyridin-2-one

5-[(1R)-1-aminobut-3-enyl]-6-chloro-1H-pyridin-2-one (PubChem CID 130674421) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 5-[(1R)-1-aminobut-3-enyl]-6-chloro-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(1R)-1-aminobut-3-enyl]-6-chloro-1H-pyridin-2-one
PubChem CID130674421
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name5-[(1R)-1-aminobut-3-enyl]-6-chloro-1H-pyridin-2-one
SMILESC=CC[C@@H](N)c1ccc(=O)[nH]c1Cl
InChIInChI=1S/C9H11ClN2O/c1-2-3-7(11)6-4-5-8(13)12-9(6)10/h2,4-5,7H,1,3,11H2,(H,12,13)/t7-/m1/s1
InChIKeySSFGICQAHAYUQL-SSDOTTSWSA-N
XLogP1.60
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-aminobut-3-enyl]-6-chloro-1H-pyridin-2-one?
The IUPAC name of 5-[(1R)-1-aminobut-3-enyl]-6-chloro-1H-pyridin-2-one (CID 130674421) is 5-[(1R)-1-aminobut-3-enyl]-6-chloro-1H-pyridin-2-one.
What is the SMILES notation for 5-[(1R)-1-aminobut-3-enyl]-6-chloro-1H-pyridin-2-one?
The canonical SMILES for 5-[(1R)-1-aminobut-3-enyl]-6-chloro-1H-pyridin-2-one is C=CC[C@@H](N)c1ccc(=O)[nH]c1Cl.
What is the InChIKey of 5-[(1R)-1-aminobut-3-enyl]-6-chloro-1H-pyridin-2-one?
The InChIKey is SSFGICQAHAYUQL-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-2-3-7(11)6-4-5-8(13)12-9(6)10/h2,4-5,7H,1,3,11H2,(H,12,13)/t7-/m1/s1.
What are the key properties of 5-[(1R)-1-aminobut-3-enyl]-6-chloro-1H-pyridin-2-one?
5-[(1R)-1-aminobut-3-enyl]-6-chloro-1H-pyridin-2-one has a molecular weight of 198.65 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-aminobut-3-enyl]-6-chloro-1H-pyridin-2-one is sourced from PubChem (CID 130674421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).