6-chloro-N-[(3R)-4-oxohexan-3-yl]pyridine-2-carboxamide

C12H15ClN2O2 — CID 129388932

IUPAC6-chloro-N-[(3R)-4-oxohexan-3-yl]pyridine-2-carboxamide
SMILESCCC(=O)[C@@H](CC)NC(=O)c1cccc(Cl)n1
InChIInChI=1S/C12H15ClN2O2/c1-3-8(10(16)4-2)15-12(17)9-6-5-7-11(13)14-9/h5-8H,3-4H2,1-2H3,(H,15,17)/t8-/m1/s1
InChIKeyHOQJVZVTXKBRMC-MRVPVSSYSA-N
MW254.72 g/mol
LogP2.22
Rot. Bonds5

About 6-chloro-N-[(3R)-4-oxohexan-3-yl]pyridine-2-carboxamide

6-chloro-N-[(3R)-4-oxohexan-3-yl]pyridine-2-carboxamide (PubChem CID 129388932) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-4-oxohexan-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3R)-4-oxohexan-3-yl]pyridine-2-carboxamide
PubChem CID129388932
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name6-chloro-N-[(3R)-4-oxohexan-3-yl]pyridine-2-carboxamide
SMILESCCC(=O)[C@@H](CC)NC(=O)c1cccc(Cl)n1
InChIInChI=1S/C12H15ClN2O2/c1-3-8(10(16)4-2)15-12(17)9-6-5-7-11(13)14-9/h5-8H,3-4H2,1-2H3,(H,15,17)/t8-/m1/s1
InChIKeyHOQJVZVTXKBRMC-MRVPVSSYSA-N
XLogP2.22
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-4-oxohexan-3-yl]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-N-[(3R)-4-oxohexan-3-yl]pyridine-2-carboxamide (CID 129388932) is 6-chloro-N-[(3R)-4-oxohexan-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3R)-4-oxohexan-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(3R)-4-oxohexan-3-yl]pyridine-2-carboxamide is CCC(=O)[C@@H](CC)NC(=O)c1cccc(Cl)n1.
What is the InChIKey of 6-chloro-N-[(3R)-4-oxohexan-3-yl]pyridine-2-carboxamide?
The InChIKey is HOQJVZVTXKBRMC-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-3-8(10(16)4-2)15-12(17)9-6-5-7-11(13)14-9/h5-8H,3-4H2,1-2H3,(H,15,17)/t8-/m1/s1.
What are the key properties of 6-chloro-N-[(3R)-4-oxohexan-3-yl]pyridine-2-carboxamide?
6-chloro-N-[(3R)-4-oxohexan-3-yl]pyridine-2-carboxamide has a molecular weight of 254.72 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3R)-4-oxohexan-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 129388932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).