4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde

C11H9NO3 — CID 84721538

IUPAC4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde
SMILESCc1c(-c2ccc(C=O)cc2)[nH]oc1=O
InChIInChI=1S/C11H9NO3/c1-7-10(12-15-11(7)14)9-4-2-8(6-13)3-5-9/h2-6,12H,1H3
InChIKeyPCZCKVFNKQQWQN-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.76
Rot. Bonds2

About 4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde

4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde (PubChem CID 84721538) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde.

Molecular Properties

Compound Name4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde
PubChem CID84721538
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde
SMILESCc1c(-c2ccc(C=O)cc2)[nH]oc1=O
InChIInChI=1S/C11H9NO3/c1-7-10(12-15-11(7)14)9-4-2-8(6-13)3-5-9/h2-6,12H,1H3
InChIKeyPCZCKVFNKQQWQN-UHFFFAOYSA-N
XLogP1.76
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Phenyl-4-methyl-5-hydroxy-isoxazole
CID 576162
O-Acetyl benzohydroxamate
CID 146688
N-Methoxy-4-methylbenzamide
CID 576933
2-Benzoyl-3-methyl-1,2-oxazol-5-one
CID 13423446
4-formyl-N-hydroxybenzamide
CID 89880607
[(4-Methylbenzoyl)amino] acetate
CID 101249128
4-methyl-N-(pivaloyloxy)benzamide
CID 122218742
4-(2-methylpropyl)-3-phenyl-2H-1,2-oxazol-5-one
CID 134938588
N-(pivaloyloxy)-4-vinylbenzamide
CID 176522385
Benzene-1,4-dicarboxamide, N,N'-diacetoxy-
CID 539758
N-[(E)-but-2-enoxy]benzamide
CID 11095435
Benzamido propanoate
CID 18425256

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde?
The IUPAC name of 4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde (CID 84721538) is 4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde.
What is the SMILES notation for 4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde?
The canonical SMILES for 4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde is Cc1c(-c2ccc(C=O)cc2)[nH]oc1=O.
What is the InChIKey of 4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde?
The InChIKey is PCZCKVFNKQQWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-7-10(12-15-11(7)14)9-4-2-8(6-13)3-5-9/h2-6,12H,1H3.
What are the key properties of 4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde?
4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde has a molecular weight of 203.20 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde is sourced from PubChem (CID 84721538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).