3-(4-chlorophenyl)-5,5-dimethyl-4H-1,2-oxazole-4-carbaldehyde

C12H12ClNO2 — CID 89156961

IUPAC3-(4-chlorophenyl)-5,5-dimethyl-4H-1,2-oxazole-4-carbaldehyde
SMILESCC1(C)ON=C(c2ccc(Cl)cc2)C1C=O
InChIInChI=1S/C12H12ClNO2/c1-12(2)10(7-15)11(14-16-12)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3
InChIKeyBSAXNDULNJUERD-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.67
Rot. Bonds2

About 3-(4-chlorophenyl)-5,5-dimethyl-4H-1,2-oxazole-4-carbaldehyde

3-(4-chlorophenyl)-5,5-dimethyl-4H-1,2-oxazole-4-carbaldehyde (PubChem CID 89156961) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5,5-dimethyl-4H-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5,5-dimethyl-4H-1,2-oxazole-4-carbaldehyde
PubChem CID89156961
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name3-(4-chlorophenyl)-5,5-dimethyl-4H-1,2-oxazole-4-carbaldehyde
SMILESCC1(C)ON=C(c2ccc(Cl)cc2)C1C=O
InChIInChI=1S/C12H12ClNO2/c1-12(2)10(7-15)11(14-16-12)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3
InChIKeyBSAXNDULNJUERD-UHFFFAOYSA-N
XLogP2.67
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-1,6,6-trimethyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
CID 4977756
3-(4-chlorophenyl)-4H-pyrazole-4-carbaldehyde
CID 53434330
3-(4-chlorophenyl)-4-methyl-4H-1,2-oxazol-5-one
CID 130679253
6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 13228206
[3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-en-4-yl]methoxy-methyl-methylidene-oxo-λ6-sulfane
CID 123424658
(4S)-5,5-dimethyl-4-nitro-3-phenyl-4H-1,2-oxazole
CID 7348293
(5S)-3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 93019883
3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 42882800
3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 68864607
5-(4-chlorophenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde
CID 174487593
4-tert-butyl-3-(4-chlorophenyl)-1,4-dihydropyrazol-5-one
CID 67712107
1,4-dichlorobenzene;formyl chloride
CID 174264230

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5,5-dimethyl-4H-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 3-(4-chlorophenyl)-5,5-dimethyl-4H-1,2-oxazole-4-carbaldehyde (CID 89156961) is 3-(4-chlorophenyl)-5,5-dimethyl-4H-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-chlorophenyl)-5,5-dimethyl-4H-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 3-(4-chlorophenyl)-5,5-dimethyl-4H-1,2-oxazole-4-carbaldehyde is CC1(C)ON=C(c2ccc(Cl)cc2)C1C=O.
What is the InChIKey of 3-(4-chlorophenyl)-5,5-dimethyl-4H-1,2-oxazole-4-carbaldehyde?
The InChIKey is BSAXNDULNJUERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-12(2)10(7-15)11(14-16-12)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5,5-dimethyl-4H-1,2-oxazole-4-carbaldehyde?
3-(4-chlorophenyl)-5,5-dimethyl-4H-1,2-oxazole-4-carbaldehyde has a molecular weight of 237.69 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5,5-dimethyl-4H-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 89156961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).