2-(6-chloro-1,3-benzoxazol-2-yl)-N-prop-2-enylaniline

C16H13ClN2O — CID 71474845

IUPAC2-(6-chloro-1,3-benzoxazol-2-yl)-N-prop-2-enylaniline
SMILESC=CCNc1ccccc1-c1nc2ccc(Cl)cc2o1
InChIInChI=1S/C16H13ClN2O/c1-2-9-18-13-6-4-3-5-12(13)16-19-14-8-7-11(17)10-15(14)20-16/h2-8,10,18H,1,9H2
InChIKeyIFLLGXGVOXHEON-UHFFFAOYSA-N
MW284.75 g/mol
LogP4.75
Rot. Bonds4

About 2-(6-chloro-1,3-benzoxazol-2-yl)-N-prop-2-enylaniline

2-(6-chloro-1,3-benzoxazol-2-yl)-N-prop-2-enylaniline (PubChem CID 71474845) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is 2-(6-chloro-1,3-benzoxazol-2-yl)-N-prop-2-enylaniline.

Molecular Properties

Compound Name2-(6-chloro-1,3-benzoxazol-2-yl)-N-prop-2-enylaniline
PubChem CID71474845
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name2-(6-chloro-1,3-benzoxazol-2-yl)-N-prop-2-enylaniline
SMILESC=CCNc1ccccc1-c1nc2ccc(Cl)cc2o1
InChIInChI=1S/C16H13ClN2O/c1-2-9-18-13-6-4-3-5-12(13)16-19-14-8-7-11(17)10-15(14)20-16/h2-8,10,18H,1,9H2
InChIKeyIFLLGXGVOXHEON-UHFFFAOYSA-N
XLogP4.75
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1,3-benzoxazol-2-yl)-N-prop-2-enylaniline?
The IUPAC name of 2-(6-chloro-1,3-benzoxazol-2-yl)-N-prop-2-enylaniline (CID 71474845) is 2-(6-chloro-1,3-benzoxazol-2-yl)-N-prop-2-enylaniline.
What is the SMILES notation for 2-(6-chloro-1,3-benzoxazol-2-yl)-N-prop-2-enylaniline?
The canonical SMILES for 2-(6-chloro-1,3-benzoxazol-2-yl)-N-prop-2-enylaniline is C=CCNc1ccccc1-c1nc2ccc(Cl)cc2o1.
What is the InChIKey of 2-(6-chloro-1,3-benzoxazol-2-yl)-N-prop-2-enylaniline?
The InChIKey is IFLLGXGVOXHEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O/c1-2-9-18-13-6-4-3-5-12(13)16-19-14-8-7-11(17)10-15(14)20-16/h2-8,10,18H,1,9H2.
What are the key properties of 2-(6-chloro-1,3-benzoxazol-2-yl)-N-prop-2-enylaniline?
2-(6-chloro-1,3-benzoxazol-2-yl)-N-prop-2-enylaniline has a molecular weight of 284.75 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1,3-benzoxazol-2-yl)-N-prop-2-enylaniline is sourced from PubChem (CID 71474845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).