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

C7H15Cl2N2O2P — CID 67469150

IUPAC4,4-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
SMILESNP1(=O)NC(CCCl)(CCCl)CCO1
InChIInChI=1S/C7H15Cl2N2O2P/c8-4-1-7(2-5-9)3-6-13-14(10,12)11-7/h1-6H2,(H3,10,11,12)
InChIKeyBPPACXRIHREEAV-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.06
Rot. Bonds4

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

4,4-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (PubChem CID 67469150) has the molecular formula C7H15Cl2N2O2P and a molecular weight of 261.09 g/mol. Its IUPAC name is 4,4-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.

Molecular Properties

Compound Name4,4-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
PubChem CID67469150
Molecular FormulaC7H15Cl2N2O2P
Molecular Weight261.09 g/mol
Exact Mass260.02
IUPAC Name4,4-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
SMILESNP1(=O)NC(CCCl)(CCCl)CCO1
InChIInChI=1S/C7H15Cl2N2O2P/c8-4-1-7(2-5-9)3-6-13-14(10,12)11-7/h1-6H2,(H3,10,11,12)
InChIKeyBPPACXRIHREEAV-UHFFFAOYSA-N
XLogP2.06
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 52.06
H-Bond Donors ≤ 52
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 4,4-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The IUPAC name of 4,4-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (CID 67469150) is 4,4-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.
What is the SMILES notation for 4,4-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The canonical SMILES for 4,4-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is NP1(=O)NC(CCCl)(CCCl)CCO1.
What is the InChIKey of 4,4-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The InChIKey is BPPACXRIHREEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Cl2N2O2P/c8-4-1-7(2-5-9)3-6-13-14(10,12)11-7/h1-6H2,(H3,10,11,12).
What are the key properties of 4,4-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
4,4-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine has a molecular weight of 261.09 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is sourced from PubChem (CID 67469150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).