4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde

C12H10N2O5 — CID 8951271

IUPAC4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde
SMILESCc1cc(COc2ccc(C=O)cc2[N+](=O)[O-])no1
InChIInChI=1S/C12H10N2O5/c1-8-4-10(13-19-8)7-18-12-3-2-9(6-15)5-11(12)14(16)17/h2-6H,7H2,1H3
InChIKeyXXHCCBYPRFMSKZ-UHFFFAOYSA-N
MW262.22 g/mol
LogP2.28
Rot. Bonds5

About 4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde

4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde (PubChem CID 8951271) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is 4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde
PubChem CID8951271
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Name4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde
SMILESCc1cc(COc2ccc(C=O)cc2[N+](=O)[O-])no1
InChIInChI=1S/C12H10N2O5/c1-8-4-10(13-19-8)7-18-12-3-2-9(6-15)5-11(12)14(16)17/h2-6H,7H2,1H3
InChIKeyXXHCCBYPRFMSKZ-UHFFFAOYSA-N
XLogP2.28
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde 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

4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrobenzaldehyde
CID 66155831
4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde
CID 60644504
3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 55108248
4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde
CID 43326878
3-nitro-4-propoxybenzaldehyde
CID 28690176
4-methoxy-3-nitrobenzaldehyde
CID 700608
4-[(4-formyl-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63881950
4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde
CID 62126534
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
2-(4-formyl-2-nitrophenoxy)acetamide
CID 43082663
4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde
CID 28951798
4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde
CID 65092862

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde?
The IUPAC name of 4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde (CID 8951271) is 4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde is Cc1cc(COc2ccc(C=O)cc2[N+](=O)[O-])no1.
What is the InChIKey of 4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde?
The InChIKey is XXHCCBYPRFMSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-8-4-10(13-19-8)7-18-12-3-2-9(6-15)5-11(12)14(16)17/h2-6H,7H2,1H3.
What are the key properties of 4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde?
4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde has a molecular weight of 262.22 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde is sourced from PubChem (CID 8951271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).