5-[(E)-3-aminoprop-1-enyl]-3-propan-2-yl-1,3-benzoxazol-2-one

C13H16N2O2 — CID 117336556

IUPAC5-[(E)-3-aminoprop-1-enyl]-3-propan-2-yl-1,3-benzoxazol-2-one
SMILESCC(C)n1c(=O)oc2ccc(/C=C/CN)cc21
InChIInChI=1S/C13H16N2O2/c1-9(2)15-11-8-10(4-3-7-14)5-6-12(11)17-13(15)16/h3-6,8-9H,7,14H2,1-2H3/b4-3+
InChIKeyAPKJPQMKBGLDLJ-ONEGZZNKSA-N
MW232.28 g/mol
LogP2.15
Rot. Bonds3

About 5-[(E)-3-aminoprop-1-enyl]-3-propan-2-yl-1,3-benzoxazol-2-one

5-[(E)-3-aminoprop-1-enyl]-3-propan-2-yl-1,3-benzoxazol-2-one (PubChem CID 117336556) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 5-[(E)-3-aminoprop-1-enyl]-3-propan-2-yl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(E)-3-aminoprop-1-enyl]-3-propan-2-yl-1,3-benzoxazol-2-one
PubChem CID117336556
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name5-[(E)-3-aminoprop-1-enyl]-3-propan-2-yl-1,3-benzoxazol-2-one
SMILESCC(C)n1c(=O)oc2ccc(/C=C/CN)cc21
InChIInChI=1S/C13H16N2O2/c1-9(2)15-11-8-10(4-3-7-14)5-6-12(11)17-13(15)16/h3-6,8-9H,7,14H2,1-2H3/b4-3+
InChIKeyAPKJPQMKBGLDLJ-ONEGZZNKSA-N
XLogP2.15
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-aminopropan-2-yl)-3-propan-2-yl-1,3-benzoxazol-2-one
CID 117340798
5-(aminooxymethyl)-3-propan-2-yl-1,3-benzoxazol-2-one
CID 117317967
5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one
CID 59379708
ethyl 2-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)oxy]acetate
CID 70842795
methyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate
CID 167310876
5-(3-amino-1,2-oxazol-5-yl)-3-propan-2-yl-1,3-benzoxazol-2-one
CID 117401361
6-(3-amino-1-hydroxypropyl)-3-propan-2-yl-1,3-benzoxazol-2-one
CID 82341318
6-fluoro-3-propan-2-yl-1,3-benzoxazol-2-one
CID 89210533
3-propan-2-yl-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 122696847
6-(3-aminoprop-1-enyl)-3H-1,3-benzoxazol-2-one
CID 169463735
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
CID 82344620
1-propan-2-yl-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 122697151

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-aminoprop-1-enyl]-3-propan-2-yl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(E)-3-aminoprop-1-enyl]-3-propan-2-yl-1,3-benzoxazol-2-one (CID 117336556) is 5-[(E)-3-aminoprop-1-enyl]-3-propan-2-yl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(E)-3-aminoprop-1-enyl]-3-propan-2-yl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(E)-3-aminoprop-1-enyl]-3-propan-2-yl-1,3-benzoxazol-2-one is CC(C)n1c(=O)oc2ccc(/C=C/CN)cc21.
What is the InChIKey of 5-[(E)-3-aminoprop-1-enyl]-3-propan-2-yl-1,3-benzoxazol-2-one?
The InChIKey is APKJPQMKBGLDLJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9(2)15-11-8-10(4-3-7-14)5-6-12(11)17-13(15)16/h3-6,8-9H,7,14H2,1-2H3/b4-3+.
What are the key properties of 5-[(E)-3-aminoprop-1-enyl]-3-propan-2-yl-1,3-benzoxazol-2-one?
5-[(E)-3-aminoprop-1-enyl]-3-propan-2-yl-1,3-benzoxazol-2-one has a molecular weight of 232.28 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-aminoprop-1-enyl]-3-propan-2-yl-1,3-benzoxazol-2-one is sourced from PubChem (CID 117336556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).