N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide

C16H20N2O5 — CID 163125569

IUPACN-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide
SMILESCC12CCC(C(=O)Nc3ccccc3[NH+]([O-])O)(OC1=O)C2(C)C
InChIInChI=1S/C16H20N2O5/c1-14(2)15(3)8-9-16(14,23-13(15)20)12(19)17-10-6-4-5-7-11(10)18(21)22/h4-7,18,21H,8-9H2,1-3H3,(H,17,19)
InChIKeyDDVQQGXZVKIAIV-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.15
Rot. Bonds3

About N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide

N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide (PubChem CID 163125569) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide
PubChem CID163125569
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC NameN-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide
SMILESCC12CCC(C(=O)Nc3ccccc3[NH+]([O-])O)(OC1=O)C2(C)C
InChIInChI=1S/C16H20N2O5/c1-14(2)15(3)8-9-16(14,23-13(15)20)12(19)17-10-6-4-5-7-11(10)18(21)22/h4-7,18,21H,8-9H2,1-3H3,(H,17,19)
InChIKeyDDVQQGXZVKIAIV-UHFFFAOYSA-N
XLogP1.15
TPSA103.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide?
The IUPAC name of N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide (CID 163125569) is N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide?
The canonical SMILES for N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide is CC12CCC(C(=O)Nc3ccccc3[NH+]([O-])O)(OC1=O)C2(C)C.
What is the InChIKey of N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide?
The InChIKey is DDVQQGXZVKIAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-14(2)15(3)8-9-16(14,23-13(15)20)12(19)17-10-6-4-5-7-11(10)18(21)22/h4-7,18,21H,8-9H2,1-3H3,(H,17,19).
What are the key properties of N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide?
N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide has a molecular weight of 320.35 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide is sourced from PubChem (CID 163125569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).