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

C7H17Cl2N2O3P — CID 22420

IUPACN,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine;hydrate
SMILESO.O=P1(N(CCCl)CCCl)NCCCO1
InChIInChI=1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2
InChIKeyPWOQRKCAHTVFLB-UHFFFAOYSA-N
MW279.10 g/mol
LogP1.06
Rot. Bonds5

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

N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine;hydrate (PubChem CID 22420) has the molecular formula C7H17Cl2N2O3P and a molecular weight of 279.10 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine;hydrate.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine;hydrate
PubChem CID22420
Molecular FormulaC7H17Cl2N2O3P
Molecular Weight279.10 g/mol
Exact Mass278.04
IUPAC NameN,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine;hydrate
SMILESO.O=P1(N(CCCl)CCCl)NCCCO1
InChIInChI=1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2
InChIKeyPWOQRKCAHTVFLB-UHFFFAOYSA-N
XLogP1.06
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.10
LogP ≤ 51.06
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

Cyclophosphamide
CID 2907
Ifosfamide
CID 3690
Trofosfamide
CID 65702
4-Hydroxycyclophosphamide
CID 99735
4-Hydroperoxycyclophosphamide
CID 38347
2H-1,3,2-Oxazaphosphorin-2-amine, N,3-bis(2-chloroethyl)tetrahydro-4-hydroperoxy-, 2-oxide
CID 99769
Perfosfamide
CID 9554809
Dechloroethylifosfamide
CID 119105
3-Dechloroethylifosfamide
CID 114861
R-Cyclophosphamide
CID 9554282
4-Hydroxyifosfamide
CID 308171
L-Trofosfamide
CID 9576167

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine;hydrate?
The IUPAC name of N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine;hydrate (CID 22420) is N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine;hydrate.
What is the SMILES notation for N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine;hydrate?
The canonical SMILES for N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine;hydrate is O.O=P1(N(CCCl)CCCl)NCCCO1.
What is the InChIKey of N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine;hydrate?
The InChIKey is PWOQRKCAHTVFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2.
What are the key properties of N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine;hydrate?
N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine;hydrate has a molecular weight of 279.10 g/mol, XLogP of 1.06, 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;hydrate is sourced from PubChem (CID 22420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).