(Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one

C13H13NO2 — CID 123987728

IUPAC(Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one
SMILESC/C=C(\C(=O)CC)c1nc2ccccc2o1
InChIInChI=1S/C13H13NO2/c1-3-9(11(15)4-2)13-14-10-7-5-6-8-12(10)16-13/h3,5-8H,4H2,1-2H3/b9-3+
InChIKeyBTCOHIFQQYVELU-YCRREMRBSA-N
MW215.25 g/mol
LogP3.21
Rot. Bonds3

About (Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one

(Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one (PubChem CID 123987728) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one.

Molecular Properties

Compound Name(Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one
PubChem CID123987728
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one
SMILESC/C=C(\C(=O)CC)c1nc2ccccc2o1
InChIInChI=1S/C13H13NO2/c1-3-9(11(15)4-2)13-14-10-7-5-6-8-12(10)16-13/h3,5-8H,4H2,1-2H3/b9-3+
InChIKeyBTCOHIFQQYVELU-YCRREMRBSA-N
XLogP3.21
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one
CID 2911490
(Z)-3-(1,3-benzoxazol-2-yl)-5-sulfanylhex-3-en-2-one
CID 89207810
2-[(E)-oct-4-en-4-yl]-1,3-benzoxazole
CID 102043111
ethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate
CID 70457087
2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one
CID 2913292
4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one
CID 173180639
2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-one
CID 70077251
ethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate
CID 54088325
(E)-2-(1,3-benzoxazol-2-yl)-1-(4-ethoxyphenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 75464497
2,2-bis(1,3-benzoxazol-2-yl)ethenol
CID 135451442
1-nitroethyl 1,3-benzoxazole-2-carboxylate
CID 169101899
1,3-benzoxazol-2-yl propanoate
CID 57266328

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one?
The IUPAC name of (Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one (CID 123987728) is (Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one.
What is the SMILES notation for (Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one?
The canonical SMILES for (Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one is C/C=C(\C(=O)CC)c1nc2ccccc2o1.
What is the InChIKey of (Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one?
The InChIKey is BTCOHIFQQYVELU-YCRREMRBSA-N. The full InChI is InChI=1S/C13H13NO2/c1-3-9(11(15)4-2)13-14-10-7-5-6-8-12(10)16-13/h3,5-8H,4H2,1-2H3/b9-3+.
What are the key properties of (Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one?
(Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one has a molecular weight of 215.25 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one is sourced from PubChem (CID 123987728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).