[(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid

C12H19ClNO4P — CID 172798184

IUPAC[(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid
SMILESCON(Cc1ccc(C(C)(C)C)cc1Cl)P(=O)(O)O
InChIInChI=1S/C12H19ClNO4P/c1-12(2,3)10-6-5-9(11(13)7-10)8-14(18-4)19(15,16)17/h5-7H,8H2,1-4H3,(H2,15,16,17)
InChIKeyQMLRWYSZYRNYHZ-UHFFFAOYSA-N
MW307.71 g/mol
LogP3.09
Rot. Bonds4

About [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid

[(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid (PubChem CID 172798184) has the molecular formula C12H19ClNO4P and a molecular weight of 307.71 g/mol. Its IUPAC name is [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid.

Molecular Properties

Compound Name[(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid
PubChem CID172798184
Molecular FormulaC12H19ClNO4P
Molecular Weight307.71 g/mol
Exact Mass307.07
IUPAC Name[(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid
SMILESCON(Cc1ccc(C(C)(C)C)cc1Cl)P(=O)(O)O
InChIInChI=1S/C12H19ClNO4P/c1-12(2,3)10-6-5-9(11(13)7-10)8-14(18-4)19(15,16)17/h5-7H,8H2,1-4H3,(H2,15,16,17)
InChIKeyQMLRWYSZYRNYHZ-UHFFFAOYSA-N
XLogP3.09
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.71
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid?
The IUPAC name of [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid (CID 172798184) is [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid.
What is the SMILES notation for [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid?
The canonical SMILES for [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid is CON(Cc1ccc(C(C)(C)C)cc1Cl)P(=O)(O)O.
What is the InChIKey of [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid?
The InChIKey is QMLRWYSZYRNYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClNO4P/c1-12(2,3)10-6-5-9(11(13)7-10)8-14(18-4)19(15,16)17/h5-7H,8H2,1-4H3,(H2,15,16,17).
What are the key properties of [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid?
[(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid has a molecular weight of 307.71 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-tert-butyl-2-chlorophenyl)methyl-methoxyamino]phosphonic acid is sourced from PubChem (CID 172798184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).