4-(trichloromethyl)chromeno[3,4-d][1,2]oxazol-4-ol

C11H6Cl3NO3 — CID 121223068

IUPAC4-(trichloromethyl)chromeno[3,4-d][1,2]oxazol-4-ol
SMILESOC1(C(Cl)(Cl)Cl)Oc2ccccc2-c2oncc21
InChIInChI=1S/C11H6Cl3NO3/c12-11(13,14)10(16)7-5-15-18-9(7)6-3-1-2-4-8(6)17-10/h1-5,16H
InChIKeyXXZVRJVNFWVCTR-UHFFFAOYSA-N
MW306.53 g/mol
LogP3.25
Rot. Bonds

About 4-(trichloromethyl)chromeno[3,4-d][1,2]oxazol-4-ol

4-(trichloromethyl)chromeno[3,4-d][1,2]oxazol-4-ol (PubChem CID 121223068) has the molecular formula C11H6Cl3NO3 and a molecular weight of 306.53 g/mol. Its IUPAC name is 4-(trichloromethyl)chromeno[3,4-d][1,2]oxazol-4-ol.

Molecular Properties

Compound Name4-(trichloromethyl)chromeno[3,4-d][1,2]oxazol-4-ol
PubChem CID121223068
Molecular FormulaC11H6Cl3NO3
Molecular Weight306.53 g/mol
Exact Mass304.94
IUPAC Name4-(trichloromethyl)chromeno[3,4-d][1,2]oxazol-4-ol
SMILESOC1(C(Cl)(Cl)Cl)Oc2ccccc2-c2oncc21
InChIInChI=1S/C11H6Cl3NO3/c12-11(13,14)10(16)7-5-15-18-9(7)6-3-1-2-4-8(6)17-10/h1-5,16H
InChIKeyXXZVRJVNFWVCTR-UHFFFAOYSA-N
XLogP3.25
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(trifluoromethyl)-4H-chromeno[3,4-d][1,2]oxazol-4-ol
CID 16762721
8-fluoro-4-methyl-4H-chromeno[3,4-d][1,2]oxazole
CID 70356219
Chromeno[3,4-d][1,2]oxazol-4-one
CID 86219695
(4R)-4-(trifluoromethyl)chromeno[3,4-d][1,2]oxazol-4-ol
CID 42559529
(4S)-4-(trifluoromethyl)chromeno[3,4-d][1,2]oxazol-4-ol
CID 42559530
8-fluoro-4H-chromeno[3,4-d][1,2]oxazole
CID 55255299
8-Methyl-4-(trifluoromethyl)chromeno[3,4-d][1,2]oxazol-4-ol
CID 101421656
4-(1,1,2,2-Tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol
CID 101421657
8-Methyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol
CID 101421658
7,9-Dimethyl-4-(1,1,2,2-tetrafluoroethyl)chromeno[3,4-d][1,2]oxazol-4-ol
CID 101421665
spiro(4H-chromeno[3,4-d]isoxazole-4,1'-cyclohexane)
CID 45035716
4H-chromeno[3,4-d][1,2]oxazole
CID 21795391

Frequently Asked Questions

What is the IUPAC name of 4-(trichloromethyl)chromeno[3,4-d][1,2]oxazol-4-ol?
The IUPAC name of 4-(trichloromethyl)chromeno[3,4-d][1,2]oxazol-4-ol (CID 121223068) is 4-(trichloromethyl)chromeno[3,4-d][1,2]oxazol-4-ol.
What is the SMILES notation for 4-(trichloromethyl)chromeno[3,4-d][1,2]oxazol-4-ol?
The canonical SMILES for 4-(trichloromethyl)chromeno[3,4-d][1,2]oxazol-4-ol is OC1(C(Cl)(Cl)Cl)Oc2ccccc2-c2oncc21.
What is the InChIKey of 4-(trichloromethyl)chromeno[3,4-d][1,2]oxazol-4-ol?
The InChIKey is XXZVRJVNFWVCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl3NO3/c12-11(13,14)10(16)7-5-15-18-9(7)6-3-1-2-4-8(6)17-10/h1-5,16H.
What are the key properties of 4-(trichloromethyl)chromeno[3,4-d][1,2]oxazol-4-ol?
4-(trichloromethyl)chromeno[3,4-d][1,2]oxazol-4-ol has a molecular weight of 306.53 g/mol, XLogP of 3.25, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trichloromethyl)chromeno[3,4-d][1,2]oxazol-4-ol is sourced from PubChem (CID 121223068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).