5-chloro-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyridazin-3-one;ethane

C13H21ClN2O2 — CID 178006846

IUPAC5-chloro-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyridazin-3-one;ethane
SMILESCC.C[C@@H]1CC(n2ncc(Cl)cc2=O)C[C@H](C)O1
InChIInChI=1S/C11H15ClN2O2.C2H6/c1-7-3-10(4-8(2)16-7)14-11(15)5-9(12)6-13-14;1-2/h5-8,10H,3-4H2,1-2H3;1-2H3/t7-,8+,10?;
InChIKeyFSIXKOYUDCXXRU-GWUVQLMMSA-N
MW272.78 g/mol
LogP3.05
Rot. Bonds1

About 5-chloro-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyridazin-3-one;ethane

5-chloro-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyridazin-3-one;ethane (PubChem CID 178006846) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 5-chloro-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyridazin-3-one;ethane.

Molecular Properties

Compound Name5-chloro-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyridazin-3-one;ethane
PubChem CID178006846
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Name5-chloro-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyridazin-3-one;ethane
SMILESCC.C[C@@H]1CC(n2ncc(Cl)cc2=O)C[C@H](C)O1
InChIInChI=1S/C11H15ClN2O2.C2H6/c1-7-3-10(4-8(2)16-7)14-11(15)5-9(12)6-13-14;1-2/h5-8,10H,3-4H2,1-2H3;1-2H3/t7-,8+,10?;
InChIKeyFSIXKOYUDCXXRU-GWUVQLMMSA-N
XLogP3.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyridazin-3-one;ethane?
The IUPAC name of 5-chloro-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyridazin-3-one;ethane (CID 178006846) is 5-chloro-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyridazin-3-one;ethane.
What is the SMILES notation for 5-chloro-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyridazin-3-one;ethane?
The canonical SMILES for 5-chloro-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyridazin-3-one;ethane is CC.C[C@@H]1CC(n2ncc(Cl)cc2=O)C[C@H](C)O1.
What is the InChIKey of 5-chloro-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyridazin-3-one;ethane?
The InChIKey is FSIXKOYUDCXXRU-GWUVQLMMSA-N. The full InChI is InChI=1S/C11H15ClN2O2.C2H6/c1-7-3-10(4-8(2)16-7)14-11(15)5-9(12)6-13-14;1-2/h5-8,10H,3-4H2,1-2H3;1-2H3/t7-,8+,10?;.
What are the key properties of 5-chloro-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyridazin-3-one;ethane?
5-chloro-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyridazin-3-one;ethane has a molecular weight of 272.78 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2R,6S)-2,6-dimethyloxan-4-yl]pyridazin-3-one;ethane is sourced from PubChem (CID 178006846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).