4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde

C14H13N3O5 — CID 87531145

IUPAC4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde
SMILESCC1(COc2ccc(C=O)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C14H13N3O5/c1-14(9-21-11-4-2-10(7-18)3-5-11)8-16-6-12(17(19)20)15-13(16)22-14/h2-7H,8-9H2,1H3
InChIKeyRPJCOADJVKCSPC-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.83
Rot. Bonds5

About 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde

4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde (PubChem CID 87531145) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde
PubChem CID87531145
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde
SMILESCC1(COc2ccc(C=O)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C14H13N3O5/c1-14(9-21-11-4-2-10(7-18)3-5-11)8-16-6-12(17(19)20)15-13(16)22-14/h2-7H,8-9H2,1H3
InChIKeyRPJCOADJVKCSPC-UHFFFAOYSA-N
XLogP1.83
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.83
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde?
The IUPAC name of 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde (CID 87531145) is 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde.
What is the SMILES notation for 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde?
The canonical SMILES for 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde is CC1(COc2ccc(C=O)cc2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde?
The InChIKey is RPJCOADJVKCSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-14(9-21-11-4-2-10(7-18)3-5-11)8-16-6-12(17(19)20)15-13(16)22-14/h2-7H,8-9H2,1H3.
What are the key properties of 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde?
4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde has a molecular weight of 303.27 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde is sourced from PubChem (CID 87531145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).