2-(1,3-benzoxazol-2-yl)cyclohexa-2,4-dien-1-one

C13H9NO2 — CID 19427209

IUPAC2-(1,3-benzoxazol-2-yl)cyclohexa-2,4-dien-1-one
SMILESO=C1CC=CC=C1c1nc2ccccc2o1
InChIInChI=1S/C13H9NO2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-6,8H,7H2
InChIKeyPEELZSXQBYWPPX-UHFFFAOYSA-N
MW211.22 g/mol
LogP2.74
Rot. Bonds1

About 2-(1,3-benzoxazol-2-yl)cyclohexa-2,4-dien-1-one

2-(1,3-benzoxazol-2-yl)cyclohexa-2,4-dien-1-one (PubChem CID 19427209) has the molecular formula C13H9NO2 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)cyclohexa-2,4-dien-1-one
PubChem CID19427209
Molecular FormulaC13H9NO2
Molecular Weight211.22 g/mol
Exact Mass211.06
IUPAC Name2-(1,3-benzoxazol-2-yl)cyclohexa-2,4-dien-1-one
SMILESO=C1CC=CC=C1c1nc2ccccc2o1
InChIInChI=1S/C13H9NO2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-6,8H,7H2
InChIKeyPEELZSXQBYWPPX-UHFFFAOYSA-N
XLogP2.74
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylcyclohepta-1,3,6-trien-1-yl)-1,3-benzoxazole
CID 142275370
2-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
CID 651855
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
3-(1,3-benzoxazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135593869
2-[5-(1,3-benzoxazol-2-yl)-2,4-dimethylphenyl]-1,3-benzoxazole
CID 102587552
2-(3,5-dimethylphenyl)-1,3-benzoxazole
CID 23722944
2-pyridin-4-yl-1,3-benzoxazole
CID 16804
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
3-(1,3-benzoxazol-2-yl)-1H-pyridin-4-one
CID 140696136
2-(10-methylphenanthren-9-yl)-1,3-benzoxazole
CID 145303494
[6-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl] methanesulfonate
CID 141280552

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)cyclohexa-2,4-dien-1-one (CID 19427209) is 2-(1,3-benzoxazol-2-yl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)cyclohexa-2,4-dien-1-one is O=C1CC=CC=C1c1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)cyclohexa-2,4-dien-1-one?
The InChIKey is PEELZSXQBYWPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-6,8H,7H2.
What are the key properties of 2-(1,3-benzoxazol-2-yl)cyclohexa-2,4-dien-1-one?
2-(1,3-benzoxazol-2-yl)cyclohexa-2,4-dien-1-one has a molecular weight of 211.22 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 19427209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).