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

C12H8ClNO3 — CID 134911704

IUPAC8-chloro-3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one
SMILESCc1cc2oc(=O)c3c(C)noc3c2cc1Cl
InChIInChI=1S/C12H8ClNO3/c1-5-3-9-7(4-8(5)13)11-10(12(15)16-9)6(2)14-17-11/h3-4H,1-2H3
InChIKeyUZZLDHRVOOIZGZ-UHFFFAOYSA-N
MW249.65 g/mol
LogP3.20
Rot. Bonds

About 8-chloro-3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one

8-chloro-3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one (PubChem CID 134911704) has the molecular formula C12H8ClNO3 and a molecular weight of 249.65 g/mol. Its IUPAC name is 8-chloro-3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one.

Molecular Properties

Compound Name8-chloro-3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one
PubChem CID134911704
Molecular FormulaC12H8ClNO3
Molecular Weight249.65 g/mol
Exact Mass249.02
IUPAC Name8-chloro-3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one
SMILESCc1cc2oc(=O)c3c(C)noc3c2cc1Cl
InChIInChI=1S/C12H8ClNO3/c1-5-3-9-7(4-8(5)13)11-10(12(15)16-9)6(2)14-17-11/h3-4H,1-2H3
InChIKeyUZZLDHRVOOIZGZ-UHFFFAOYSA-N
XLogP3.20
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.65
LogP ≤ 53.20
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

4-Acetylphenyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 1016480
3-Methylchromeno[3,4-d][1,2]oxazol-4-one
CID 12377423
3-Ethylchromeno[3,4-d][1,2]oxazol-4-one
CID 12377424
8-chloro-3-methyl-4H-chromeno[3,4-d]isoxazol-4-one
CID 13332478
3,7-Dimethylchromeno[3,4-d][1,2]oxazol-4-one
CID 13332479
3-Ethyl-8-phenylchromeno[3,4-d][1,2]oxazol-4-one
CID 134911723
8-Chloro-3-ethylchromeno[3,4-d][1,2]oxazol-4-one
CID 134911773
3-Ethyl-7-methylchromeno[3,4-d][1,2]oxazol-4-one
CID 134911774
8-Chloro-3-phenylchromeno[3,4-d][1,2]oxazol-4-one
CID 134911848
7-Methyl-3-phenylchromeno[3,4-d][1,2]oxazol-4-one
CID 134911849
3,7-Diphenylchromeno[3,4-d][1,2]oxazol-4-one
CID 134911854
8-Chloro-3-ethyl-7-phenylchromeno[3,4-d][1,2]oxazol-4-one
CID 134912001

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one?
The IUPAC name of 8-chloro-3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one (CID 134911704) is 8-chloro-3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one.
What is the SMILES notation for 8-chloro-3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one?
The canonical SMILES for 8-chloro-3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one is Cc1cc2oc(=O)c3c(C)noc3c2cc1Cl.
What is the InChIKey of 8-chloro-3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one?
The InChIKey is UZZLDHRVOOIZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO3/c1-5-3-9-7(4-8(5)13)11-10(12(15)16-9)6(2)14-17-11/h3-4H,1-2H3.
What are the key properties of 8-chloro-3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one?
8-chloro-3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one has a molecular weight of 249.65 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one is sourced from PubChem (CID 134911704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).