N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C20H25Cl2N4O6P — CID 68865291

About N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 68865291) has the molecular formula C20H25Cl2N4O6P and a molecular weight of 519.32 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 68865291
• Molecular Formula: C20H25Cl2N4O6P
• Molecular Weight: 519.32 g/mol
• Exact Mass: 518.09
• IUPAC Name: N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=P1(N(CCCl)CCCl)NCCCO1
• InChI: InChI=1S/C13H10N2O4.C7H15Cl2N2O2P/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-4,9H,5-6H2,(H,14,16,17);1-7H2,(H,10,12)
• InChIKey: BGBDMCDCRHNHPA-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.32
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 68865291) is N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.O=P1(N(CCCl)CCCl)NCCCO1.

What is the InChIKey of N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is BGBDMCDCRHNHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4.C7H15Cl2N2O2P/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-4,9H,5-6H2,(H,14,16,17);1-7H2,(H,10,12).

What are the key properties of N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 519.32 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 68865291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).