2-[2-(2,5-dimethylphospholan-1-yl)phenyl]-1,3-dimethyl-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazine-5,8-dione

C20H28N2O2P2 — CID 162287977

IUPAC2-[2-(2,5-dimethylphospholan-1-yl)phenyl]-1,3-dimethyl-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazine-5,8-dione
SMILESCC1CCC(C)P1c1ccccc1P1C(C)N2C(=O)CCC(=O)N2C1C
InChIInChI=1S/C20H28N2O2P2/c1-13-9-10-14(2)25(13)17-7-5-6-8-18(17)26-15(3)21-19(23)11-12-20(24)22(21)16(26)4/h5-8,13-16H,9-12H2,1-4H3
InChIKeyXOWUGJNVYQAGPN-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.54
Rot. Bonds2

About 2-[2-(2,5-dimethylphospholan-1-yl)phenyl]-1,3-dimethyl-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazine-5,8-dione

2-[2-(2,5-dimethylphospholan-1-yl)phenyl]-1,3-dimethyl-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazine-5,8-dione (PubChem CID 162287977) has the molecular formula C20H28N2O2P2 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphospholan-1-yl)phenyl]-1,3-dimethyl-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazine-5,8-dione.

Molecular Properties

Compound Name2-[2-(2,5-dimethylphospholan-1-yl)phenyl]-1,3-dimethyl-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazine-5,8-dione
PubChem CID162287977
Molecular FormulaC20H28N2O2P2
Molecular Weight390.40 g/mol
Exact Mass390.16
IUPAC Name2-[2-(2,5-dimethylphospholan-1-yl)phenyl]-1,3-dimethyl-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazine-5,8-dione
SMILESCC1CCC(C)P1c1ccccc1P1C(C)N2C(=O)CCC(=O)N2C1C
InChIInChI=1S/C20H28N2O2P2/c1-13-9-10-14(2)25(13)17-7-5-6-8-18(17)26-15(3)21-19(23)11-12-20(24)22(21)16(26)4/h5-8,13-16H,9-12H2,1-4H3
InChIKeyXOWUGJNVYQAGPN-UHFFFAOYSA-N
XLogP3.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphospholan-1-yl)phenyl]-1,3-dimethyl-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazine-5,8-dione?
The IUPAC name of 2-[2-(2,5-dimethylphospholan-1-yl)phenyl]-1,3-dimethyl-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazine-5,8-dione (CID 162287977) is 2-[2-(2,5-dimethylphospholan-1-yl)phenyl]-1,3-dimethyl-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazine-5,8-dione.
What is the SMILES notation for 2-[2-(2,5-dimethylphospholan-1-yl)phenyl]-1,3-dimethyl-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazine-5,8-dione?
The canonical SMILES for 2-[2-(2,5-dimethylphospholan-1-yl)phenyl]-1,3-dimethyl-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazine-5,8-dione is CC1CCC(C)P1c1ccccc1P1C(C)N2C(=O)CCC(=O)N2C1C.
What is the InChIKey of 2-[2-(2,5-dimethylphospholan-1-yl)phenyl]-1,3-dimethyl-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazine-5,8-dione?
The InChIKey is XOWUGJNVYQAGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2P2/c1-13-9-10-14(2)25(13)17-7-5-6-8-18(17)26-15(3)21-19(23)11-12-20(24)22(21)16(26)4/h5-8,13-16H,9-12H2,1-4H3.
What are the key properties of 2-[2-(2,5-dimethylphospholan-1-yl)phenyl]-1,3-dimethyl-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazine-5,8-dione?
2-[2-(2,5-dimethylphospholan-1-yl)phenyl]-1,3-dimethyl-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazine-5,8-dione has a molecular weight of 390.40 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylphospholan-1-yl)phenyl]-1,3-dimethyl-1,3,6,7-tetrahydro-[1,2,4]diazaphospholo[1,2-a]pyridazine-5,8-dione is sourced from PubChem (CID 162287977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).