4-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)aniline

C12H13N3O — CID 83949306

IUPAC4-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)aniline
SMILESNc1ccc(Cc2nc3c(o2)CNC3)cc1
InChIInChI=1S/C12H13N3O/c13-9-3-1-8(2-4-9)5-12-15-10-6-14-7-11(10)16-12/h1-4,14H,5-7,13H2
InChIKeyVWYWPNQZKIFQOI-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.45
Rot. Bonds2

About 4-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)aniline

4-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)aniline (PubChem CID 83949306) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 4-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)aniline
PubChem CID83949306
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name4-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)aniline
SMILESNc1ccc(Cc2nc3c(o2)CNC3)cc1
InChIInChI=1S/C12H13N3O/c13-9-3-1-8(2-4-9)5-12-15-10-6-14-7-11(10)16-12/h1-4,14H,5-7,13H2
InChIKeyVWYWPNQZKIFQOI-UHFFFAOYSA-N
XLogP1.45
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)aniline?
The IUPAC name of 4-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)aniline (CID 83949306) is 4-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)aniline.
What is the SMILES notation for 4-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)aniline?
The canonical SMILES for 4-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)aniline is Nc1ccc(Cc2nc3c(o2)CNC3)cc1.
What is the InChIKey of 4-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)aniline?
The InChIKey is VWYWPNQZKIFQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c13-9-3-1-8(2-4-9)5-12-15-10-6-14-7-11(10)16-12/h1-4,14H,5-7,13H2.
What are the key properties of 4-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)aniline?
4-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)aniline has a molecular weight of 215.26 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)aniline is sourced from PubChem (CID 83949306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).