2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinane-4,4-diol

C7H15Cl2N2O4P — CID 143849441

IUPAC2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinane-4,4-diol
SMILESO=P1(N(CCCl)CCCl)NC(O)(O)CCO1
InChIInChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(14)10-7(12,13)1-6-15-16/h12-13H,1-6H2,(H,10,14)
InChIKeyDELFIBVKIGJFAO-UHFFFAOYSA-N
MW293.09 g/mol
LogP0.52
Rot. Bonds5

About 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinane-4,4-diol

2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinane-4,4-diol (PubChem CID 143849441) has the molecular formula C7H15Cl2N2O4P and a molecular weight of 293.09 g/mol. Its IUPAC name is 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinane-4,4-diol.

Molecular Properties

Compound Name2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinane-4,4-diol
PubChem CID143849441
Molecular FormulaC7H15Cl2N2O4P
Molecular Weight293.09 g/mol
Exact Mass292.01
IUPAC Name2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinane-4,4-diol
SMILESO=P1(N(CCCl)CCCl)NC(O)(O)CCO1
InChIInChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(14)10-7(12,13)1-6-15-16/h12-13H,1-6H2,(H,10,14)
InChIKeyDELFIBVKIGJFAO-UHFFFAOYSA-N
XLogP0.52
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.09
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine
CID 3047834
(2S,4R)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
CID 76961107
N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;trichlorostibane
CID 6333990
1-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxy]-1,3,3-triethylurea
CID 3067549
N,N-bis(2-chloroethyl)-4-ethyl-2-oxo-1,3,2lambda5-oxazaphospholidin-2-amine
CID 3060706
(2S,4aS,8aS)-N,N-bis(2-chloroethyl)-2-oxo-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinin-2-amine
CID 11174493
(2R,5R)-N,N-bis(2-chloroethyl)-5-fluoro-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
CID 131885179
(2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one
CID 174642593
sodium;3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]propane-1-sulfonic acid;hydride
CID 173389303
(2S)-N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine
CID 98533244
2-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonate
CID 146160946
4,4-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
CID 67469150

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinane-4,4-diol?
The IUPAC name of 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinane-4,4-diol (CID 143849441) is 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinane-4,4-diol.
What is the SMILES notation for 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinane-4,4-diol?
The canonical SMILES for 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinane-4,4-diol is O=P1(N(CCCl)CCCl)NC(O)(O)CCO1.
What is the InChIKey of 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinane-4,4-diol?
The InChIKey is DELFIBVKIGJFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(14)10-7(12,13)1-6-15-16/h12-13H,1-6H2,(H,10,14).
What are the key properties of 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinane-4,4-diol?
2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinane-4,4-diol has a molecular weight of 293.09 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinane-4,4-diol is sourced from PubChem (CID 143849441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).