7-chloro-2-ethoxy-1,4-dimethyl-2-oxo-3H-1,4,2λ5-benzodiazaphosphepin-5-one

C12H16ClN2O3P — CID 10685810

IUPAC7-chloro-2-ethoxy-1,4-dimethyl-2-oxo-3H-1,4,2λ5-benzodiazaphosphepin-5-one
SMILESCCOP1(=O)CN(C)C(=O)c2cc(Cl)ccc2N1C
InChIInChI=1S/C12H16ClN2O3P/c1-4-18-19(17)8-14(2)12(16)10-7-9(13)5-6-11(10)15(19)3/h5-7H,4,8H2,1-3H3
InChIKeyJTJJGZLMHPEHGH-UHFFFAOYSA-N
MW302.70 g/mol
LogP3.05
Rot. Bonds2

About 7-chloro-2-ethoxy-1,4-dimethyl-2-oxo-3H-1,4,2λ5-benzodiazaphosphepin-5-one

7-chloro-2-ethoxy-1,4-dimethyl-2-oxo-3H-1,4,2λ5-benzodiazaphosphepin-5-one (PubChem CID 10685810) has the molecular formula C12H16ClN2O3P and a molecular weight of 302.70 g/mol. Its IUPAC name is 7-chloro-2-ethoxy-1,4-dimethyl-2-oxo-3H-1,4,2λ5-benzodiazaphosphepin-5-one.

Molecular Properties

Compound Name7-chloro-2-ethoxy-1,4-dimethyl-2-oxo-3H-1,4,2λ5-benzodiazaphosphepin-5-one
PubChem CID10685810
Molecular FormulaC12H16ClN2O3P
Molecular Weight302.70 g/mol
Exact Mass302.06
IUPAC Name7-chloro-2-ethoxy-1,4-dimethyl-2-oxo-3H-1,4,2λ5-benzodiazaphosphepin-5-one
SMILESCCOP1(=O)CN(C)C(=O)c2cc(Cl)ccc2N1C
InChIInChI=1S/C12H16ClN2O3P/c1-4-18-19(17)8-14(2)12(16)10-7-9(13)5-6-11(10)15(19)3/h5-7H,4,8H2,1-3H3
InChIKeyJTJJGZLMHPEHGH-UHFFFAOYSA-N
XLogP3.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.70
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 7-chloro-2-ethoxy-1,4-dimethyl-2-oxo-3H-1,4,2λ5-benzodiazaphosphepin-5-one with MolForge

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Related Compounds

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3-(5-chloro-2,3-dioxoindol-1-yl)-N-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-ethoxy-1,4-dimethyl-2-oxo-3H-1,4,2λ5-benzodiazaphosphepin-5-one?
The IUPAC name of 7-chloro-2-ethoxy-1,4-dimethyl-2-oxo-3H-1,4,2λ5-benzodiazaphosphepin-5-one (CID 10685810) is 7-chloro-2-ethoxy-1,4-dimethyl-2-oxo-3H-1,4,2λ5-benzodiazaphosphepin-5-one.
What is the SMILES notation for 7-chloro-2-ethoxy-1,4-dimethyl-2-oxo-3H-1,4,2λ5-benzodiazaphosphepin-5-one?
The canonical SMILES for 7-chloro-2-ethoxy-1,4-dimethyl-2-oxo-3H-1,4,2λ5-benzodiazaphosphepin-5-one is CCOP1(=O)CN(C)C(=O)c2cc(Cl)ccc2N1C.
What is the InChIKey of 7-chloro-2-ethoxy-1,4-dimethyl-2-oxo-3H-1,4,2λ5-benzodiazaphosphepin-5-one?
The InChIKey is JTJJGZLMHPEHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN2O3P/c1-4-18-19(17)8-14(2)12(16)10-7-9(13)5-6-11(10)15(19)3/h5-7H,4,8H2,1-3H3.
What are the key properties of 7-chloro-2-ethoxy-1,4-dimethyl-2-oxo-3H-1,4,2λ5-benzodiazaphosphepin-5-one?
7-chloro-2-ethoxy-1,4-dimethyl-2-oxo-3H-1,4,2λ5-benzodiazaphosphepin-5-one has a molecular weight of 302.70 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-ethoxy-1,4-dimethyl-2-oxo-3H-1,4,2λ5-benzodiazaphosphepin-5-one is sourced from PubChem (CID 10685810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).