N,N-bis(2-chloroethyl)-4-ethyl-2-oxo-1,3,2lambda5-oxazaphospholidin-2-amine

C8H17Cl2N2O2P — CID 3060706

IUPACN,N-bis(2-chloroethyl)-4-ethyl-2-oxo-1,3,2lambda5-oxazaphospholidin-2-amine
SMILESCCC1COP(=O)(N(CCCl)CCCl)N1
InChIInChI=1S/C8H17Cl2N2O2P/c1-2-8-7-14-15(13,11-8)12(5-3-9)6-4-10/h8H,2-7H2,1H3,(H,11,13)
InChIKeyDREOKUIEHRVKQO-UHFFFAOYSA-N
MW275.12 g/mol
LogP2.27
Rot. Bonds6

About N,N-bis(2-chloroethyl)-4-ethyl-2-oxo-1,3,2lambda5-oxazaphospholidin-2-amine

N,N-bis(2-chloroethyl)-4-ethyl-2-oxo-1,3,2lambda5-oxazaphospholidin-2-amine (PubChem CID 3060706) has the molecular formula C8H17Cl2N2O2P and a molecular weight of 275.12 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-4-ethyl-2-oxo-1,3,2lambda5-oxazaphospholidin-2-amine.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-4-ethyl-2-oxo-1,3,2lambda5-oxazaphospholidin-2-amine
PubChem CID3060706
Molecular FormulaC8H17Cl2N2O2P
Molecular Weight275.12 g/mol
Exact Mass274.04
IUPAC NameN,N-bis(2-chloroethyl)-4-ethyl-2-oxo-1,3,2lambda5-oxazaphospholidin-2-amine
SMILESCCC1COP(=O)(N(CCCl)CCCl)N1
InChIInChI=1S/C8H17Cl2N2O2P/c1-2-8-7-14-15(13,11-8)12(5-3-9)6-4-10/h8H,2-7H2,1H3,(H,11,13)
InChIKeyDREOKUIEHRVKQO-UHFFFAOYSA-N
XLogP2.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,N-bis(2-chloroethyl)-4-ethyl-2-oxo-1,3,2lambda5-oxazaphospholidin-2-amine?
The IUPAC name of N,N-bis(2-chloroethyl)-4-ethyl-2-oxo-1,3,2lambda5-oxazaphospholidin-2-amine (CID 3060706) is N,N-bis(2-chloroethyl)-4-ethyl-2-oxo-1,3,2lambda5-oxazaphospholidin-2-amine.
What is the SMILES notation for N,N-bis(2-chloroethyl)-4-ethyl-2-oxo-1,3,2lambda5-oxazaphospholidin-2-amine?
The canonical SMILES for N,N-bis(2-chloroethyl)-4-ethyl-2-oxo-1,3,2lambda5-oxazaphospholidin-2-amine is CCC1COP(=O)(N(CCCl)CCCl)N1.
What is the InChIKey of N,N-bis(2-chloroethyl)-4-ethyl-2-oxo-1,3,2lambda5-oxazaphospholidin-2-amine?
The InChIKey is DREOKUIEHRVKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17Cl2N2O2P/c1-2-8-7-14-15(13,11-8)12(5-3-9)6-4-10/h8H,2-7H2,1H3,(H,11,13).
What are the key properties of N,N-bis(2-chloroethyl)-4-ethyl-2-oxo-1,3,2lambda5-oxazaphospholidin-2-amine?
N,N-bis(2-chloroethyl)-4-ethyl-2-oxo-1,3,2lambda5-oxazaphospholidin-2-amine has a molecular weight of 275.12 g/mol, XLogP of 2.27, 6 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)-4-ethyl-2-oxo-1,3,2lambda5-oxazaphospholidin-2-amine is sourced from PubChem (CID 3060706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).