2-(2-chloroethylamino)-1,3-dimethyl-2-oxo-1,3,2lambda5-benzodiazaphosphinin-4-one

C11H15ClN3O2P — CID 14968047

IUPAC2-(2-chloroethylamino)-1,3-dimethyl-2-oxo-1,3,2lambda5-benzodiazaphosphinin-4-one
SMILESCN1C(=O)c2ccccc2N(C)P1(=O)NCCCl
InChIInChI=1S/C11H15ClN3O2P/c1-14-10-6-4-3-5-9(10)11(16)15(2)18(14,17)13-8-7-12/h3-6H,7-8H2,1-2H3,(H,13,17)
InChIKeyRQNKZBCBFTTXPG-UHFFFAOYSA-N
MW287.69 g/mol
LogP2.14
Rot. Bonds3

About 2-(2-chloroethylamino)-1,3-dimethyl-2-oxo-1,3,2lambda5-benzodiazaphosphinin-4-one

2-(2-chloroethylamino)-1,3-dimethyl-2-oxo-1,3,2lambda5-benzodiazaphosphinin-4-one (PubChem CID 14968047) has the molecular formula C11H15ClN3O2P and a molecular weight of 287.69 g/mol. Its IUPAC name is 2-(2-chloroethylamino)-1,3-dimethyl-2-oxo-1,3,2lambda5-benzodiazaphosphinin-4-one.

Molecular Properties

Compound Name2-(2-chloroethylamino)-1,3-dimethyl-2-oxo-1,3,2lambda5-benzodiazaphosphinin-4-one
PubChem CID14968047
Molecular FormulaC11H15ClN3O2P
Molecular Weight287.69 g/mol
Exact Mass287.06
IUPAC Name2-(2-chloroethylamino)-1,3-dimethyl-2-oxo-1,3,2lambda5-benzodiazaphosphinin-4-one
SMILESCN1C(=O)c2ccccc2N(C)P1(=O)NCCCl
InChIInChI=1S/C11H15ClN3O2P/c1-14-10-6-4-3-5-9(10)11(16)15(2)18(14,17)13-8-7-12/h3-6H,7-8H2,1-2H3,(H,13,17)
InChIKeyRQNKZBCBFTTXPG-UHFFFAOYSA-N
XLogP2.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.69
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethylamino)-1,3-dimethyl-2-oxo-1,3,2lambda5-benzodiazaphosphinin-4-one?
The IUPAC name of 2-(2-chloroethylamino)-1,3-dimethyl-2-oxo-1,3,2lambda5-benzodiazaphosphinin-4-one (CID 14968047) is 2-(2-chloroethylamino)-1,3-dimethyl-2-oxo-1,3,2lambda5-benzodiazaphosphinin-4-one.
What is the SMILES notation for 2-(2-chloroethylamino)-1,3-dimethyl-2-oxo-1,3,2lambda5-benzodiazaphosphinin-4-one?
The canonical SMILES for 2-(2-chloroethylamino)-1,3-dimethyl-2-oxo-1,3,2lambda5-benzodiazaphosphinin-4-one is CN1C(=O)c2ccccc2N(C)P1(=O)NCCCl.
What is the InChIKey of 2-(2-chloroethylamino)-1,3-dimethyl-2-oxo-1,3,2lambda5-benzodiazaphosphinin-4-one?
The InChIKey is RQNKZBCBFTTXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN3O2P/c1-14-10-6-4-3-5-9(10)11(16)15(2)18(14,17)13-8-7-12/h3-6H,7-8H2,1-2H3,(H,13,17).
What are the key properties of 2-(2-chloroethylamino)-1,3-dimethyl-2-oxo-1,3,2lambda5-benzodiazaphosphinin-4-one?
2-(2-chloroethylamino)-1,3-dimethyl-2-oxo-1,3,2lambda5-benzodiazaphosphinin-4-one has a molecular weight of 287.69 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethylamino)-1,3-dimethyl-2-oxo-1,3,2lambda5-benzodiazaphosphinin-4-one is sourced from PubChem (CID 14968047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).