3-methyl-4-nitrobenzaldehyde;5-(3-methyl-4-nitrophenyl)-1,3-oxazole

C18H15N3O6 — CID 164971385

IUPAC3-methyl-4-nitrobenzaldehyde;5-(3-methyl-4-nitrophenyl)-1,3-oxazole
SMILESCc1cc(-c2cnco2)ccc1[N+](=O)[O-].Cc1cc(C=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O3.C8H7NO3/c1-7-4-8(10-5-11-6-15-10)2-3-9(7)12(13)14;1-6-4-7(5-10)2-3-8(6)9(11)12/h2-6H,1H3;2-5H,1H3
InChIKeyDEBIQQJCMMCISP-UHFFFAOYSA-N
MW369.33 g/mol
LogP4.27
Rot. Bonds4

About 3-methyl-4-nitrobenzaldehyde;5-(3-methyl-4-nitrophenyl)-1,3-oxazole

3-methyl-4-nitrobenzaldehyde;5-(3-methyl-4-nitrophenyl)-1,3-oxazole (PubChem CID 164971385) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is 3-methyl-4-nitrobenzaldehyde;5-(3-methyl-4-nitrophenyl)-1,3-oxazole.

Molecular Properties

Compound Name3-methyl-4-nitrobenzaldehyde;5-(3-methyl-4-nitrophenyl)-1,3-oxazole
PubChem CID164971385
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name3-methyl-4-nitrobenzaldehyde;5-(3-methyl-4-nitrophenyl)-1,3-oxazole
SMILESCc1cc(-c2cnco2)ccc1[N+](=O)[O-].Cc1cc(C=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O3.C8H7NO3/c1-7-4-8(10-5-11-6-15-10)2-3-9(7)12(13)14;1-6-4-7(5-10)2-3-8(6)9(11)12/h2-6H,1H3;2-5H,1H3
InChIKeyDEBIQQJCMMCISP-UHFFFAOYSA-N
XLogP4.27
TPSA129.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 3-methyl-4-nitrobenzaldehyde;5-(3-methyl-4-nitrophenyl)-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-Nitrophenyl)-1,3-oxazole
CID 2737068
N-[4-(5-oxazolyl)phenyl]benzamide
CID 2739167
2,4-difluoro-N-[4-(1,3-oxazol-5-yl)phenyl]benzamide
CID 2739169
4-(1,3-Oxazol-5-yl)aniline
CID 517747
1-(5-(4-Nitrophenyl)oxazol-2-yl)-7-phenylheptan-1-one
CID 16110643
1-(5-(2-Nitrophenyl)oxazol-2-yl)-7-phenylheptan-1-one
CID 16110693
1-(5-(3-Nitrophenyl)oxazol-2-yl)-7-phenylheptan-1-one
CID 16110698
1-(4-Oxazol-5-yl-phenyl)-3-m-tolyl-urea
CID 22946285
5-(2-Nitrophenyl)oxazole
CID 2777272
Benzenamine, N,N-dimethyl-4-(5-oxazolyl)-
CID 71326268
2-(4-Nitrophenyl)-5-phenyl-1,3-oxazole
CID 10468095
5-(3-Nitrophenyl)oxazole
CID 2737067

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitrobenzaldehyde;5-(3-methyl-4-nitrophenyl)-1,3-oxazole?
The IUPAC name of 3-methyl-4-nitrobenzaldehyde;5-(3-methyl-4-nitrophenyl)-1,3-oxazole (CID 164971385) is 3-methyl-4-nitrobenzaldehyde;5-(3-methyl-4-nitrophenyl)-1,3-oxazole.
What is the SMILES notation for 3-methyl-4-nitrobenzaldehyde;5-(3-methyl-4-nitrophenyl)-1,3-oxazole?
The canonical SMILES for 3-methyl-4-nitrobenzaldehyde;5-(3-methyl-4-nitrophenyl)-1,3-oxazole is Cc1cc(-c2cnco2)ccc1[N+](=O)[O-].Cc1cc(C=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitrobenzaldehyde;5-(3-methyl-4-nitrophenyl)-1,3-oxazole?
The InChIKey is DEBIQQJCMMCISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3.C8H7NO3/c1-7-4-8(10-5-11-6-15-10)2-3-9(7)12(13)14;1-6-4-7(5-10)2-3-8(6)9(11)12/h2-6H,1H3;2-5H,1H3.
What are the key properties of 3-methyl-4-nitrobenzaldehyde;5-(3-methyl-4-nitrophenyl)-1,3-oxazole?
3-methyl-4-nitrobenzaldehyde;5-(3-methyl-4-nitrophenyl)-1,3-oxazole has a molecular weight of 369.33 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitrobenzaldehyde;5-(3-methyl-4-nitrophenyl)-1,3-oxazole is sourced from PubChem (CID 164971385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).