N-(2-chloro-3-pyridinyl)-3-oxobutanamide

C9H9ClN2O2 — CID 18072692

IUPACN-(2-chloro-3-pyridinyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1cccnc1Cl
InChIInChI=1S/C9H9ClN2O2/c1-6(13)5-8(14)12-7-3-2-4-11-9(7)10/h2-4H,5H2,1H3,(H,12,14)
InChIKeyLPDMCLJJZJFIRK-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.65
Rot. Bonds3

About N-(2-chloro-3-pyridinyl)-3-oxobutanamide

N-(2-chloro-3-pyridinyl)-3-oxobutanamide (PubChem CID 18072692) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-3-oxobutanamide
PubChem CID18072692
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC NameN-(2-chloro-3-pyridinyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1cccnc1Cl
InChIInChI=1S/C9H9ClN2O2/c1-6(13)5-8(14)12-7-3-2-4-11-9(7)10/h2-4H,5H2,1H3,(H,12,14)
InChIKeyLPDMCLJJZJFIRK-UHFFFAOYSA-N
XLogP1.65
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-3-oxobutanamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-3-oxobutanamide (CID 18072692) is N-(2-chloro-3-pyridinyl)-3-oxobutanamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-3-oxobutanamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-3-oxobutanamide is CC(=O)CC(=O)Nc1cccnc1Cl.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-3-oxobutanamide?
The InChIKey is LPDMCLJJZJFIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c1-6(13)5-8(14)12-7-3-2-4-11-9(7)10/h2-4H,5H2,1H3,(H,12,14).
What are the key properties of N-(2-chloro-3-pyridinyl)-3-oxobutanamide?
N-(2-chloro-3-pyridinyl)-3-oxobutanamide has a molecular weight of 212.64 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-3-oxobutanamide is sourced from PubChem (CID 18072692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).