1-ethyl-7-methyl-1-oxo-2H-2,1λ5-benzazaphosphol-3-one

C10H12NO2P — CID 102132439

IUPAC1-ethyl-7-methyl-1-oxo-2H-2,1λ5-benzazaphosphol-3-one
SMILESCCP1(=O)NC(=O)c2cccc(C)c21
InChIInChI=1S/C10H12NO2P/c1-3-14(13)9-7(2)5-4-6-8(9)10(12)11-14/h4-6H,3H2,1-2H3,(H,11,12,13)
InChIKeyVTGXGKCGUSONRD-UHFFFAOYSA-N
MW209.19 g/mol
LogP1.66
Rot. Bonds1

About 1-ethyl-7-methyl-1-oxo-2H-2,1λ5-benzazaphosphol-3-one

1-ethyl-7-methyl-1-oxo-2H-2,1λ5-benzazaphosphol-3-one (PubChem CID 102132439) has the molecular formula C10H12NO2P and a molecular weight of 209.19 g/mol. Its IUPAC name is 1-ethyl-7-methyl-1-oxo-2H-2,1λ5-benzazaphosphol-3-one.

Molecular Properties

Compound Name1-ethyl-7-methyl-1-oxo-2H-2,1λ5-benzazaphosphol-3-one
PubChem CID102132439
Molecular FormulaC10H12NO2P
Molecular Weight209.19 g/mol
Exact Mass209.06
IUPAC Name1-ethyl-7-methyl-1-oxo-2H-2,1λ5-benzazaphosphol-3-one
SMILESCCP1(=O)NC(=O)c2cccc(C)c21
InChIInChI=1S/C10H12NO2P/c1-3-14(13)9-7(2)5-4-6-8(9)10(12)11-14/h4-6H,3H2,1-2H3,(H,11,12,13)
InChIKeyVTGXGKCGUSONRD-UHFFFAOYSA-N
XLogP1.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-methyl-1-oxo-2H-2,1λ5-benzazaphosphol-3-one?
The IUPAC name of 1-ethyl-7-methyl-1-oxo-2H-2,1λ5-benzazaphosphol-3-one (CID 102132439) is 1-ethyl-7-methyl-1-oxo-2H-2,1λ5-benzazaphosphol-3-one.
What is the SMILES notation for 1-ethyl-7-methyl-1-oxo-2H-2,1λ5-benzazaphosphol-3-one?
The canonical SMILES for 1-ethyl-7-methyl-1-oxo-2H-2,1λ5-benzazaphosphol-3-one is CCP1(=O)NC(=O)c2cccc(C)c21.
What is the InChIKey of 1-ethyl-7-methyl-1-oxo-2H-2,1λ5-benzazaphosphol-3-one?
The InChIKey is VTGXGKCGUSONRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NO2P/c1-3-14(13)9-7(2)5-4-6-8(9)10(12)11-14/h4-6H,3H2,1-2H3,(H,11,12,13).
What are the key properties of 1-ethyl-7-methyl-1-oxo-2H-2,1λ5-benzazaphosphol-3-one?
1-ethyl-7-methyl-1-oxo-2H-2,1λ5-benzazaphosphol-3-one has a molecular weight of 209.19 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-methyl-1-oxo-2H-2,1λ5-benzazaphosphol-3-one is sourced from PubChem (CID 102132439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).