2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde

C11H8N2O4 — CID 20623543

IUPAC2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde
SMILESCc1nc(C=O)c(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C11H8N2O4/c1-7-12-10(6-14)11(17-7)8-2-4-9(5-3-8)13(15)16/h2-6H,1H3
InChIKeyWJEBKJZPLWVNQM-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.37
Rot. Bonds3

About 2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde

2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde (PubChem CID 20623543) has the molecular formula C11H8N2O4 and a molecular weight of 232.20 g/mol. Its IUPAC name is 2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde
PubChem CID20623543
Molecular FormulaC11H8N2O4
Molecular Weight232.20 g/mol
Exact Mass232.05
IUPAC Name2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde
SMILESCc1nc(C=O)c(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C11H8N2O4/c1-7-12-10(6-14)11(17-7)8-2-4-9(5-3-8)13(15)16/h2-6H,1H3
InChIKeyWJEBKJZPLWVNQM-UHFFFAOYSA-N
XLogP2.37
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde
CID 175523601
trimethyl-[(E)-2-(4-nitrophenyl)ethenyl]silane
CID 13196779
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
2-chloro-5-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-oxazole
CID 21408768
4-methyl-1-(4-nitrophenyl)pyrazole-3-carbaldehyde
CID 139674879
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
[2-(2,4-dimethyl-1,3-oxazol-5-yl)-5-nitrophenyl]methanol
CID 58515597
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,3-oxazol-4-amine
CID 14269277
5-methyl-2-(4-nitrophenyl)-4-phenyl-1,3-oxazole
CID 57465372
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
3-methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole
CID 13144101
2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde
CID 102030733

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde (CID 20623543) is 2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde is Cc1nc(C=O)c(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is WJEBKJZPLWVNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4/c1-7-12-10(6-14)11(17-7)8-2-4-9(5-3-8)13(15)16/h2-6H,1H3.
What are the key properties of 2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde?
2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 232.20 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 20623543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).