4-(4-aminophenyl)oxan-2-one

C11H13NO2 — CID 18404562

IUPAC4-(4-aminophenyl)oxan-2-one
SMILESNc1ccc(C2CCOC(=O)C2)cc1
InChIInChI=1S/C11H13NO2/c12-10-3-1-8(2-4-10)9-5-6-14-11(13)7-9/h1-4,9H,5-7,12H2
InChIKeyBPKWPVWCTWGJTC-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.69
Rot. Bonds1

About 4-(4-aminophenyl)oxan-2-one

4-(4-aminophenyl)oxan-2-one (PubChem CID 18404562) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-(4-aminophenyl)oxan-2-one.

Molecular Properties

Compound Name4-(4-aminophenyl)oxan-2-one
PubChem CID18404562
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name4-(4-aminophenyl)oxan-2-one
SMILESNc1ccc(C2CCOC(=O)C2)cc1
InChIInChI=1S/C11H13NO2/c12-10-3-1-8(2-4-10)9-5-6-14-11(13)7-9/h1-4,9H,5-7,12H2
InChIKeyBPKWPVWCTWGJTC-UHFFFAOYSA-N
XLogP1.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)oxan-2-one?
The IUPAC name of 4-(4-aminophenyl)oxan-2-one (CID 18404562) is 4-(4-aminophenyl)oxan-2-one.
What is the SMILES notation for 4-(4-aminophenyl)oxan-2-one?
The canonical SMILES for 4-(4-aminophenyl)oxan-2-one is Nc1ccc(C2CCOC(=O)C2)cc1.
What is the InChIKey of 4-(4-aminophenyl)oxan-2-one?
The InChIKey is BPKWPVWCTWGJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c12-10-3-1-8(2-4-10)9-5-6-14-11(13)7-9/h1-4,9H,5-7,12H2.
What are the key properties of 4-(4-aminophenyl)oxan-2-one?
4-(4-aminophenyl)oxan-2-one has a molecular weight of 191.23 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)oxan-2-one is sourced from PubChem (CID 18404562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).