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

C11H6ClNO3 — CID 13332478

IUPAC8-chloro-3-methylchromeno[3,4-d][1,2]oxazol-4-one
SMILESCc1noc2c1c(=O)oc1ccc(Cl)cc12
InChIInChI=1S/C11H6ClNO3/c1-5-9-10(16-13-5)7-4-6(12)2-3-8(7)15-11(9)14/h2-4H,1H3
InChIKeyKFISHHRIDYZQOA-UHFFFAOYSA-N
MW235.63 g/mol
LogP2.90
Rot. Bonds

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

8-chloro-3-methylchromeno[3,4-d][1,2]oxazol-4-one (PubChem CID 13332478) has the molecular formula C11H6ClNO3 and a molecular weight of 235.63 g/mol. Its IUPAC name is 8-chloro-3-methylchromeno[3,4-d][1,2]oxazol-4-one.

Molecular Properties

Compound Name8-chloro-3-methylchromeno[3,4-d][1,2]oxazol-4-one
PubChem CID13332478
Molecular FormulaC11H6ClNO3
Molecular Weight235.63 g/mol
Exact Mass235.00
IUPAC Name8-chloro-3-methylchromeno[3,4-d][1,2]oxazol-4-one
SMILESCc1noc2c1c(=O)oc1ccc(Cl)cc12
InChIInChI=1S/C11H6ClNO3/c1-5-9-10(16-13-5)7-4-6(12)2-3-8(7)15-11(9)14/h2-4H,1H3
InChIKeyKFISHHRIDYZQOA-UHFFFAOYSA-N
XLogP2.90
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.63
LogP ≤ 52.90
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-Butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 5051524
4-Acetylphenyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 1016480
6,7,8,9-Tetrafluoro-3-methyl-4H-chromeno[3,4-d]isoxazol-4-one
CID 557384
(4-Chlorophenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2741524
3-phenyl-4H-chromeno[3,4-d]isoxazol-4-one
CID 12377425
3-Methylchromeno[3,4-d][1,2]oxazol-4-one
CID 12377423
3-Ethylchromeno[3,4-d][1,2]oxazol-4-one
CID 12377424
3,7-Dimethylchromeno[3,4-d][1,2]oxazol-4-one
CID 13332479
6-Chloro-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)chromen-4-one
CID 72697738
Chromeno[3,4-d][1,2]oxazol-4-one
CID 86219695
3-Amino-4h-chromeno-[3,4-d]isoxazol-4-one
CID 102391868
8-Chloro-3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one
CID 134911704

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-methylchromeno[3,4-d][1,2]oxazol-4-one?
The IUPAC name of 8-chloro-3-methylchromeno[3,4-d][1,2]oxazol-4-one (CID 13332478) is 8-chloro-3-methylchromeno[3,4-d][1,2]oxazol-4-one.
What is the SMILES notation for 8-chloro-3-methylchromeno[3,4-d][1,2]oxazol-4-one?
The canonical SMILES for 8-chloro-3-methylchromeno[3,4-d][1,2]oxazol-4-one is Cc1noc2c1c(=O)oc1ccc(Cl)cc12.
What is the InChIKey of 8-chloro-3-methylchromeno[3,4-d][1,2]oxazol-4-one?
The InChIKey is KFISHHRIDYZQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClNO3/c1-5-9-10(16-13-5)7-4-6(12)2-3-8(7)15-11(9)14/h2-4H,1H3.
What are the key properties of 8-chloro-3-methylchromeno[3,4-d][1,2]oxazol-4-one?
8-chloro-3-methylchromeno[3,4-d][1,2]oxazol-4-one has a molecular weight of 235.63 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-methylchromeno[3,4-d][1,2]oxazol-4-one is sourced from PubChem (CID 13332478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).