3-[(E)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline

C11H12N2O — CID 6474157

IUPAC3-[(E)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline
SMILESNc1cccc(/C=C/C2=NCCO2)c1
InChIInChI=1S/C11H12N2O/c12-10-3-1-2-9(8-10)4-5-11-13-6-7-14-11/h1-5,8H,6-7,12H2/b5-4+
InChIKeyBSBJZONFVNABCI-SNAWJCMRSA-N
MW188.23 g/mol
LogP1.71
Rot. Bonds2

About 3-[(E)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline

3-[(E)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline (PubChem CID 6474157) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-[(E)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline.

Molecular Properties

Compound Name3-[(E)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline
PubChem CID6474157
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name3-[(E)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline
SMILESNc1cccc(/C=C/C2=NCCO2)c1
InChIInChI=1S/C11H12N2O/c12-10-3-1-2-9(8-10)4-5-11-13-6-7-14-11/h1-5,8H,6-7,12H2/b5-4+
InChIKeyBSBJZONFVNABCI-SNAWJCMRSA-N
XLogP1.71
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.71
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 3-[(E)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline?
The IUPAC name of 3-[(E)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline (CID 6474157) is 3-[(E)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline.
What is the SMILES notation for 3-[(E)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline?
The canonical SMILES for 3-[(E)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline is Nc1cccc(/C=C/C2=NCCO2)c1.
What is the InChIKey of 3-[(E)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline?
The InChIKey is BSBJZONFVNABCI-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H12N2O/c12-10-3-1-2-9(8-10)4-5-11-13-6-7-14-11/h1-5,8H,6-7,12H2/b5-4+.
What are the key properties of 3-[(E)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline?
3-[(E)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline has a molecular weight of 188.23 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline is sourced from PubChem (CID 6474157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).