3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one

C12H9NO3 — CID 13332479

IUPAC3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one
SMILESCc1ccc2c(c1)oc(=O)c1c(C)noc12
InChIInChI=1S/C12H9NO3/c1-6-3-4-8-9(5-6)15-12(14)10-7(2)13-16-11(8)10/h3-5H,1-2H3
InChIKeyMDEIBWHQOSPAMI-UHFFFAOYSA-N
MW215.21 g/mol
LogP2.55
Rot. Bonds

About 3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one

3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one (PubChem CID 13332479) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one.

Molecular Properties

Compound Name3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one
PubChem CID13332479
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one
SMILESCc1ccc2c(c1)oc(=O)c1c(C)noc12
InChIInChI=1S/C12H9NO3/c1-6-3-4-8-9(5-6)15-12(14)10-7(2)13-16-11(8)10/h3-5H,1-2H3
InChIKeyMDEIBWHQOSPAMI-UHFFFAOYSA-N
XLogP2.55
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-Methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2539745
Phenyl 5-methyl-3-phenylisoxazole-4-carboxylate
CID 729253
(5-Acetyl-2-methoxyphenyl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2535734
3-Methyl-5-(2-phenylmethoxyphenyl)-1,2-oxazole
CID 164614812
Methyl 2-[6-(3,5-diethylisoxazol-4-yl)hexoxy]-5-methoxy-benzoate
CID 5271180
US10399991, Example 35
CID 122537775
6,7,8,9-Tetrafluoro-3-methyl-4H-chromeno[3,4-d]isoxazol-4-one
CID 557384
US10399991, Example 50
CID 122537760
(4-Propanoylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2649186
ethyl 4H-chromeno[3,4-d][1,2]oxazole-3-carboxylate
CID 22334662
7-Methoxy-3-methylchromeno[4,3-c][1,2]oxazol-4-one
CID 172450676
3-phenyl-4H-chromeno[3,4-d]isoxazol-4-one
CID 12377425

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one?
The IUPAC name of 3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one (CID 13332479) is 3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one.
What is the SMILES notation for 3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one?
The canonical SMILES for 3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one is Cc1ccc2c(c1)oc(=O)c1c(C)noc12.
What is the InChIKey of 3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one?
The InChIKey is MDEIBWHQOSPAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c1-6-3-4-8-9(5-6)15-12(14)10-7(2)13-16-11(8)10/h3-5H,1-2H3.
What are the key properties of 3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one?
3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one has a molecular weight of 215.21 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one is sourced from PubChem (CID 13332479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).