N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine

C16H33Cl5N4O4P2 — CID 87403810

IUPACN,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
SMILESO=P1(N(CCCl)CCCl)OCCCN1CCCl.O=P1(NCCCl)OCCCN1CCCl
InChIInChI=1S/C9H18Cl3N2O2P.C7H15Cl2N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12;8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-9H2;1-7H2,(H,10,12)
InChIKeyCICYFGGWYVMYQF-UHFFFAOYSA-N
MW584.68 g/mol
LogP4.72
Rot. Bonds12

About N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine

N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (PubChem CID 87403810) has the molecular formula C16H33Cl5N4O4P2 and a molecular weight of 584.68 g/mol. Its IUPAC name is N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.

Molecular Properties

Compound NameN,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
PubChem CID87403810
Molecular FormulaC16H33Cl5N4O4P2
Molecular Weight584.68 g/mol
Exact Mass582.04
IUPAC NameN,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
SMILESO=P1(N(CCCl)CCCl)OCCCN1CCCl.O=P1(NCCCl)OCCCN1CCCl
InChIInChI=1S/C9H18Cl3N2O2P.C7H15Cl2N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12;8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-9H2;1-7H2,(H,10,12)
InChIKeyCICYFGGWYVMYQF-UHFFFAOYSA-N
XLogP4.72
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.68
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The IUPAC name of N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (CID 87403810) is N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.
What is the SMILES notation for N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The canonical SMILES for N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is O=P1(N(CCCl)CCCl)OCCCN1CCCl.O=P1(NCCCl)OCCCN1CCCl.
What is the InChIKey of N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The InChIKey is CICYFGGWYVMYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl3N2O2P.C7H15Cl2N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12;8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-9H2;1-7H2,(H,10,12).
What are the key properties of N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine has a molecular weight of 584.68 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is sourced from PubChem (CID 87403810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).