4-benzo[e][1,3]benzoxazol-2-ylaniline

C17H12N2O — CID 7037647

IUPAC4-benzo[e][1,3]benzoxazol-2-ylaniline
SMILESNc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIInChI=1S/C17H12N2O/c18-13-8-5-12(6-9-13)17-19-16-14-4-2-1-3-11(14)7-10-15(16)20-17/h1-10H,18H2
InChIKeyCJLWWRZOLNNBLQ-UHFFFAOYSA-N
MW260.30 g/mol
LogP4.23
Rot. Bonds1

About 4-benzo[e][1,3]benzoxazol-2-ylaniline

4-benzo[e][1,3]benzoxazol-2-ylaniline (PubChem CID 7037647) has the molecular formula C17H12N2O and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-benzo[e][1,3]benzoxazol-2-ylaniline.

Molecular Properties

Compound Name4-benzo[e][1,3]benzoxazol-2-ylaniline
PubChem CID7037647
Molecular FormulaC17H12N2O
Molecular Weight260.30 g/mol
Exact Mass260.09
IUPAC Name4-benzo[e][1,3]benzoxazol-2-ylaniline
SMILESNc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIInChI=1S/C17H12N2O/c18-13-8-5-12(6-9-13)17-19-16-14-4-2-1-3-11(14)7-10-15(16)20-17/h1-10H,18H2
InChIKeyCJLWWRZOLNNBLQ-UHFFFAOYSA-N
XLogP4.23
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 54.23
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-benzo[e][1,3]benzoxazol-2-ylaniline?
The IUPAC name of 4-benzo[e][1,3]benzoxazol-2-ylaniline (CID 7037647) is 4-benzo[e][1,3]benzoxazol-2-ylaniline.
What is the SMILES notation for 4-benzo[e][1,3]benzoxazol-2-ylaniline?
The canonical SMILES for 4-benzo[e][1,3]benzoxazol-2-ylaniline is Nc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1.
What is the InChIKey of 4-benzo[e][1,3]benzoxazol-2-ylaniline?
The InChIKey is CJLWWRZOLNNBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O/c18-13-8-5-12(6-9-13)17-19-16-14-4-2-1-3-11(14)7-10-15(16)20-17/h1-10H,18H2.
What are the key properties of 4-benzo[e][1,3]benzoxazol-2-ylaniline?
4-benzo[e][1,3]benzoxazol-2-ylaniline has a molecular weight of 260.30 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[e][1,3]benzoxazol-2-ylaniline is sourced from PubChem (CID 7037647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).