2-methylbutan-2-yloxy-N-(oxomethylidene)phosphonamidic acid

C6H12NO4P — CID 54058298

IUPAC2-methylbutan-2-yloxy-N-(oxomethylidene)phosphonamidic acid
SMILESCCC(C)(C)OP(=O)(O)N=C=O
InChIInChI=1S/C6H12NO4P/c1-4-6(2,3)11-12(9,10)7-5-8/h4H2,1-3H3,(H,9,10)
InChIKeyLXVVNKBTVHOAOF-UHFFFAOYSA-N
MW193.14 g/mol
LogP1.63
Rot. Bonds4

About 2-methylbutan-2-yloxy-N-(oxomethylidene)phosphonamidic acid

2-methylbutan-2-yloxy-N-(oxomethylidene)phosphonamidic acid (PubChem CID 54058298) has the molecular formula C6H12NO4P and a molecular weight of 193.14 g/mol. Its IUPAC name is 2-methylbutan-2-yloxy-N-(oxomethylidene)phosphonamidic acid.

Molecular Properties

Compound Name2-methylbutan-2-yloxy-N-(oxomethylidene)phosphonamidic acid
PubChem CID54058298
Molecular FormulaC6H12NO4P
Molecular Weight193.14 g/mol
Exact Mass193.05
IUPAC Name2-methylbutan-2-yloxy-N-(oxomethylidene)phosphonamidic acid
SMILESCCC(C)(C)OP(=O)(O)N=C=O
InChIInChI=1S/C6H12NO4P/c1-4-6(2,3)11-12(9,10)7-5-8/h4H2,1-3H3,(H,9,10)
InChIKeyLXVVNKBTVHOAOF-UHFFFAOYSA-N
XLogP1.63
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.14
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yloxy-N-(oxomethylidene)phosphonamidic acid?
The IUPAC name of 2-methylbutan-2-yloxy-N-(oxomethylidene)phosphonamidic acid (CID 54058298) is 2-methylbutan-2-yloxy-N-(oxomethylidene)phosphonamidic acid.
What is the SMILES notation for 2-methylbutan-2-yloxy-N-(oxomethylidene)phosphonamidic acid?
The canonical SMILES for 2-methylbutan-2-yloxy-N-(oxomethylidene)phosphonamidic acid is CCC(C)(C)OP(=O)(O)N=C=O.
What is the InChIKey of 2-methylbutan-2-yloxy-N-(oxomethylidene)phosphonamidic acid?
The InChIKey is LXVVNKBTVHOAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO4P/c1-4-6(2,3)11-12(9,10)7-5-8/h4H2,1-3H3,(H,9,10).
What are the key properties of 2-methylbutan-2-yloxy-N-(oxomethylidene)phosphonamidic acid?
2-methylbutan-2-yloxy-N-(oxomethylidene)phosphonamidic acid has a molecular weight of 193.14 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yloxy-N-(oxomethylidene)phosphonamidic acid is sourced from PubChem (CID 54058298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).