N,N-bis(2-chloroethyl)-1-hydroxy-1-oxopropan-2-amine oxide;hydrochloride

C7H14Cl3NO3 — CID 21153967

IUPACN,N-bis(2-chloroethyl)-1-hydroxy-1-oxopropan-2-amine oxide;hydrochloride
SMILESCC(C(=O)O)[N+]([O-])(CCCl)CCCl.Cl
InChIInChI=1S/C7H13Cl2NO3.ClH/c1-6(7(11)12)10(13,4-2-8)5-3-9;/h6H,2-5H2,1H3,(H,11,12);1H
InChIKeyHXNTVEOFPJXJDZ-UHFFFAOYSA-N
MW266.55 g/mol
LogP1.67
Rot. Bonds6

About N,N-bis(2-chloroethyl)-1-hydroxy-1-oxopropan-2-amine oxide;hydrochloride

N,N-bis(2-chloroethyl)-1-hydroxy-1-oxopropan-2-amine oxide;hydrochloride (PubChem CID 21153967) has the molecular formula C7H14Cl3NO3 and a molecular weight of 266.55 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-1-hydroxy-1-oxopropan-2-amine oxide;hydrochloride.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-1-hydroxy-1-oxopropan-2-amine oxide;hydrochloride
PubChem CID21153967
Molecular FormulaC7H14Cl3NO3
Molecular Weight266.55 g/mol
Exact Mass265.00
IUPAC NameN,N-bis(2-chloroethyl)-1-hydroxy-1-oxopropan-2-amine oxide;hydrochloride
SMILESCC(C(=O)O)[N+]([O-])(CCCl)CCCl.Cl
InChIInChI=1S/C7H13Cl2NO3.ClH/c1-6(7(11)12)10(13,4-2-8)5-3-9;/h6H,2-5H2,1H3,(H,11,12);1H
InChIKeyHXNTVEOFPJXJDZ-UHFFFAOYSA-N
XLogP1.67
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.55
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-1-hydroxy-1-oxopropan-2-amine oxide;hydrochloride?
The IUPAC name of N,N-bis(2-chloroethyl)-1-hydroxy-1-oxopropan-2-amine oxide;hydrochloride (CID 21153967) is N,N-bis(2-chloroethyl)-1-hydroxy-1-oxopropan-2-amine oxide;hydrochloride.
What is the SMILES notation for N,N-bis(2-chloroethyl)-1-hydroxy-1-oxopropan-2-amine oxide;hydrochloride?
The canonical SMILES for N,N-bis(2-chloroethyl)-1-hydroxy-1-oxopropan-2-amine oxide;hydrochloride is CC(C(=O)O)[N+]([O-])(CCCl)CCCl.Cl.
What is the InChIKey of N,N-bis(2-chloroethyl)-1-hydroxy-1-oxopropan-2-amine oxide;hydrochloride?
The InChIKey is HXNTVEOFPJXJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13Cl2NO3.ClH/c1-6(7(11)12)10(13,4-2-8)5-3-9;/h6H,2-5H2,1H3,(H,11,12);1H.
What are the key properties of N,N-bis(2-chloroethyl)-1-hydroxy-1-oxopropan-2-amine oxide;hydrochloride?
N,N-bis(2-chloroethyl)-1-hydroxy-1-oxopropan-2-amine oxide;hydrochloride has a molecular weight of 266.55 g/mol, XLogP of 1.67, 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)-1-hydroxy-1-oxopropan-2-amine oxide;hydrochloride is sourced from PubChem (CID 21153967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).