N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine

C7H15Cl2N2O2P — CID 2907

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IUPACN,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine
SMILESO=P1(N(CCCl)CCCl)NCCCO1
InChIInChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
InChIKeyCMSMOCZEIVJLDB-UHFFFAOYSA-N
MW261.09 g/mol
LogP1.88
Rot. Bonds5

About N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine

N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine (PubChem CID 2907) has the molecular formula C7H15Cl2N2O2P and a molecular weight of 261.09 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine
PubChem CID2907
Molecular FormulaC7H15Cl2N2O2P
Molecular Weight261.09 g/mol
Exact Mass260.02
IUPAC NameN,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine
SMILESO=P1(N(CCCl)CCCl)NCCCO1
InChIInChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)
InChIKeyCMSMOCZEIVJLDB-UHFFFAOYSA-N
XLogP1.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 51.88
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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Related Compounds

Ifosfamide
CID 3690
Cyclophosphamide Monohydrate
CID 22420
Trofosfamide
CID 65702
4-Hydroxycyclophosphamide
CID 99735
2H-1,3,2-Oxazaphosphorin-2-amine, N,3-bis(2-chloroethyl)tetrahydro-4-hydroperoxy-, 2-oxide
CID 99769
4-Hydroperoxycyclophosphamide
CID 38347
Perfosfamide
CID 9554809
Dechloroethylifosfamide
CID 119105
3-Dechloroethylifosfamide
CID 114861
R-Cyclophosphamide
CID 9554282
4-Hydroxyifosfamide
CID 308171
Chlorobromofosfamide
CID 126997

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine?
The IUPAC name of N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine (CID 2907) is N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine.
What is the SMILES notation for N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine?
The canonical SMILES for N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine is O=P1(N(CCCl)CCCl)NCCCO1.
What is the InChIKey of N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine?
The InChIKey is CMSMOCZEIVJLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12).
What are the key properties of N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine?
N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine has a molecular weight of 261.09 g/mol, XLogP of 1.88, 5 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)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine is sourced from PubChem (CID 2907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).