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

C7H15Cl5N2O2PSb — CID 6333990

IUPACN,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;trichlorostibane
SMILESCl[Sb](Cl)Cl.O=P1(N(CCCl)CCCl)NCCCO1
InChIInChI=1S/C7H15Cl2N2O2P.3ClH.Sb/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;;;;/h1-7H2,(H,10,12);3*1H;/q;;;;+3/p-3
InChIKeyPFNADNNYKZQURH-UHFFFAOYSA-K
MW489.21 g/mol
LogP3.57
Rot. Bonds5

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

N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;trichlorostibane (PubChem CID 6333990) has the molecular formula C7H15Cl5N2O2PSb and a molecular weight of 489.21 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;trichlorostibane.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;trichlorostibane
PubChem CID6333990
Molecular FormulaC7H15Cl5N2O2PSb
Molecular Weight489.21 g/mol
Exact Mass485.84
IUPAC NameN,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;trichlorostibane
SMILESCl[Sb](Cl)Cl.O=P1(N(CCCl)CCCl)NCCCO1
InChIInChI=1S/C7H15Cl2N2O2P.3ClH.Sb/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;;;;/h1-7H2,(H,10,12);3*1H;/q;;;;+3/p-3
InChIKeyPFNADNNYKZQURH-UHFFFAOYSA-K
XLogP3.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.21
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;trichlorostibane?
The IUPAC name of N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;trichlorostibane (CID 6333990) is N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;trichlorostibane.
What is the SMILES notation for N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;trichlorostibane?
The canonical SMILES for N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;trichlorostibane is Cl[Sb](Cl)Cl.O=P1(N(CCCl)CCCl)NCCCO1.
What is the InChIKey of N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;trichlorostibane?
The InChIKey is PFNADNNYKZQURH-UHFFFAOYSA-K. The full InChI is InChI=1S/C7H15Cl2N2O2P.3ClH.Sb/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;;;;/h1-7H2,(H,10,12);3*1H;/q;;;;+3/p-3.
What are the key properties of N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;trichlorostibane?
N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;trichlorostibane has a molecular weight of 489.21 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 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;trichlorostibane is sourced from PubChem (CID 6333990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).