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

C9H18Cl3N2O2P — CID 135157302

IUPACN,N-bis(1-chloroethyl)-3-(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
SMILESCC(Cl)N(C(C)Cl)P1(=O)OCCCN1CCCl
InChIInChI=1S/C9H18Cl3N2O2P/c1-8(11)14(9(2)12)17(15)13(6-4-10)5-3-7-16-17/h8-9H,3-7H2,1-2H3
InChIKeyKLPXTQCUMXPVOW-UHFFFAOYSA-N
MW323.59 g/mol
LogP3.53
Rot. Bonds5

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

N,N-bis(1-chloroethyl)-3-(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (PubChem CID 135157302) has the molecular formula C9H18Cl3N2O2P and a molecular weight of 323.59 g/mol. Its IUPAC name is N,N-bis(1-chloroethyl)-3-(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.

Molecular Properties

Compound NameN,N-bis(1-chloroethyl)-3-(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
PubChem CID135157302
Molecular FormulaC9H18Cl3N2O2P
Molecular Weight323.59 g/mol
Exact Mass322.02
IUPAC NameN,N-bis(1-chloroethyl)-3-(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
SMILESCC(Cl)N(C(C)Cl)P1(=O)OCCCN1CCCl
InChIInChI=1S/C9H18Cl3N2O2P/c1-8(11)14(9(2)12)17(15)13(6-4-10)5-3-7-16-17/h8-9H,3-7H2,1-2H3
InChIKeyKLPXTQCUMXPVOW-UHFFFAOYSA-N
XLogP3.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.59
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-bis(1-chloroethyl)-3-(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-bis(1-chloroethyl)-3-(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The IUPAC name of N,N-bis(1-chloroethyl)-3-(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (CID 135157302) is N,N-bis(1-chloroethyl)-3-(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.
What is the SMILES notation for N,N-bis(1-chloroethyl)-3-(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The canonical SMILES for N,N-bis(1-chloroethyl)-3-(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is CC(Cl)N(C(C)Cl)P1(=O)OCCCN1CCCl.
What is the InChIKey of N,N-bis(1-chloroethyl)-3-(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The InChIKey is KLPXTQCUMXPVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl3N2O2P/c1-8(11)14(9(2)12)17(15)13(6-4-10)5-3-7-16-17/h8-9H,3-7H2,1-2H3.
What are the key properties of N,N-bis(1-chloroethyl)-3-(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
N,N-bis(1-chloroethyl)-3-(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine has a molecular weight of 323.59 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1-chloroethyl)-3-(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is sourced from PubChem (CID 135157302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).