3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride

C11H8ClNO2 — CID 174815363

IUPAC3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride
SMILESCc1cccc(-c2nocc2C(=O)Cl)c1
InChIInChI=1S/C11H8ClNO2/c1-7-3-2-4-8(5-7)10-9(11(12)14)6-15-13-10/h2-6H,1H3
InChIKeySLTKYPPCGMCZQV-UHFFFAOYSA-N
MW221.64 g/mol
LogP3.03
Rot. Bonds2

About 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride

3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride (PubChem CID 174815363) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride
PubChem CID174815363
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride
SMILESCc1cccc(-c2nocc2C(=O)Cl)c1
InChIInChI=1S/C11H8ClNO2/c1-7-3-2-4-8(5-7)10-9(11(12)14)6-15-13-10/h2-6H,1H3
InChIKeySLTKYPPCGMCZQV-UHFFFAOYSA-N
XLogP3.03
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate
CID 23465079
N,N-diethyl-3-(3-methylphenyl)-1,2-oxazol-4-amine
CID 19082398
N-[(2-methylphenyl)methyl]-3-[3-(3-methylphenyl)-1,2-oxazol-4-yl]propanamide
CID 71839806
N-[(4-chlorophenyl)methyl]-3-[3-(3-methylphenyl)-1,2-oxazol-4-yl]propanamide
CID 71839812
3-[4-(3-methylphenyl)-1,2,5-oxadiazol-3-yl]propanoic acid
CID 82390426
ethyl 3-phenyl-1,2-oxazole-4-carboxylate
CID 871048
N-[(2,5-dimethylphenyl)methyl]-3-[3-(3-methylphenyl)-1,2-oxazol-4-yl]propanamide
CID 71839791
N-(5-chloro-2-methylphenyl)-3-phenyl-1,2-oxazole-4-carboxamide
CID 100771839
3,6-dimethyl-2-(3-methylphenyl)pyridine-4-carboxylic acid
CID 170962767
3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid
CID 11535962
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[3-(3-methylphenyl)-1,2-oxazol-4-yl]propan-1-one
CID 71839819
N-methyl-N,3-diphenyl-1,2-oxazole-4-carboxamide
CID 100771540

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride?
The IUPAC name of 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride (CID 174815363) is 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride is Cc1cccc(-c2nocc2C(=O)Cl)c1.
What is the InChIKey of 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride?
The InChIKey is SLTKYPPCGMCZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c1-7-3-2-4-8(5-7)10-9(11(12)14)6-15-13-10/h2-6H,1H3.
What are the key properties of 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride?
3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride has a molecular weight of 221.64 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 174815363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).