2-(4-aminophenyl)diazinan-3-one

C10H13N3O — CID 105445065

IUPAC2-(4-aminophenyl)diazinan-3-one
SMILESNc1ccc(N2NCCCC2=O)cc1
InChIInChI=1S/C10H13N3O/c11-8-3-5-9(6-4-8)13-10(14)2-1-7-12-13/h3-6,12H,1-2,7,11H2
InChIKeyZKCOGUIWGWCNIK-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.90
Rot. Bonds1

About 2-(4-aminophenyl)diazinan-3-one

2-(4-aminophenyl)diazinan-3-one (PubChem CID 105445065) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-(4-aminophenyl)diazinan-3-one.

Molecular Properties

Compound Name2-(4-aminophenyl)diazinan-3-one
PubChem CID105445065
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name2-(4-aminophenyl)diazinan-3-one
SMILESNc1ccc(N2NCCCC2=O)cc1
InChIInChI=1S/C10H13N3O/c11-8-3-5-9(6-4-8)13-10(14)2-1-7-12-13/h3-6,12H,1-2,7,11H2
InChIKeyZKCOGUIWGWCNIK-UHFFFAOYSA-N
XLogP0.90
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)diazinan-3-one?
The IUPAC name of 2-(4-aminophenyl)diazinan-3-one (CID 105445065) is 2-(4-aminophenyl)diazinan-3-one.
What is the SMILES notation for 2-(4-aminophenyl)diazinan-3-one?
The canonical SMILES for 2-(4-aminophenyl)diazinan-3-one is Nc1ccc(N2NCCCC2=O)cc1.
What is the InChIKey of 2-(4-aminophenyl)diazinan-3-one?
The InChIKey is ZKCOGUIWGWCNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c11-8-3-5-9(6-4-8)13-10(14)2-1-7-12-13/h3-6,12H,1-2,7,11H2.
What are the key properties of 2-(4-aminophenyl)diazinan-3-one?
2-(4-aminophenyl)diazinan-3-one has a molecular weight of 191.23 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)diazinan-3-one is sourced from PubChem (CID 105445065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).