N,3-bis(2-chloroethyl)-4-methoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine

C8H17Cl2N2O3P — CID 67974999

IUPACN,3-bis(2-chloroethyl)-4-methoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
SMILESCOC1CCOP(=O)(NCCCl)N1CCCl
InChIInChI=1S/C8H17Cl2N2O3P/c1-14-8-2-7-15-16(13,11-5-3-9)12(8)6-4-10/h8H,2-7H2,1H3,(H,11,13)
InChIKeyRWTBNEHVKWJYTK-UHFFFAOYSA-N
MW291.12 g/mol
LogP1.86
Rot. Bonds6

About N,3-bis(2-chloroethyl)-4-methoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine

N,3-bis(2-chloroethyl)-4-methoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (PubChem CID 67974999) has the molecular formula C8H17Cl2N2O3P and a molecular weight of 291.12 g/mol. Its IUPAC name is N,3-bis(2-chloroethyl)-4-methoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.

Molecular Properties

Compound NameN,3-bis(2-chloroethyl)-4-methoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
PubChem CID67974999
Molecular FormulaC8H17Cl2N2O3P
Molecular Weight291.12 g/mol
Exact Mass290.04
IUPAC NameN,3-bis(2-chloroethyl)-4-methoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
SMILESCOC1CCOP(=O)(NCCCl)N1CCCl
InChIInChI=1S/C8H17Cl2N2O3P/c1-14-8-2-7-15-16(13,11-5-3-9)12(8)6-4-10/h8H,2-7H2,1H3,(H,11,13)
InChIKeyRWTBNEHVKWJYTK-UHFFFAOYSA-N
XLogP1.86
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-4-methoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The IUPAC name of N,3-bis(2-chloroethyl)-4-methoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (CID 67974999) is N,3-bis(2-chloroethyl)-4-methoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.
What is the SMILES notation for N,3-bis(2-chloroethyl)-4-methoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The canonical SMILES for N,3-bis(2-chloroethyl)-4-methoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is COC1CCOP(=O)(NCCCl)N1CCCl.
What is the InChIKey of N,3-bis(2-chloroethyl)-4-methoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The InChIKey is RWTBNEHVKWJYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17Cl2N2O3P/c1-14-8-2-7-15-16(13,11-5-3-9)12(8)6-4-10/h8H,2-7H2,1H3,(H,11,13).
What are the key properties of N,3-bis(2-chloroethyl)-4-methoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
N,3-bis(2-chloroethyl)-4-methoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine has a molecular weight of 291.12 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-bis(2-chloroethyl)-4-methoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is sourced from PubChem (CID 67974999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).