3-methyl-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole

C12H11N3O3 — CID 6036124

IUPAC3-methyl-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole
SMILESCc1cccc(/C=C/c2onc(C)c2[N+](=O)[O-])n1
InChIInChI=1S/C12H11N3O3/c1-8-4-3-5-10(13-8)6-7-11-12(15(16)17)9(2)14-18-11/h3-7H,1-2H3/b7-6+
InChIKeyXNHGVTDLRFSAPN-VOTSOKGWSA-N
MW245.24 g/mol
LogP2.77
Rot. Bonds3

About 3-methyl-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole

3-methyl-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole (PubChem CID 6036124) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 3-methyl-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole
PubChem CID6036124
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name3-methyl-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole
SMILESCc1cccc(/C=C/c2onc(C)c2[N+](=O)[O-])n1
InChIInChI=1S/C12H11N3O3/c1-8-4-3-5-10(13-8)6-7-11-12(15(16)17)9(2)14-18-11/h3-7H,1-2H3/b7-6+
InChIKeyXNHGVTDLRFSAPN-VOTSOKGWSA-N
XLogP2.77
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-methyl-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole?
The IUPAC name of 3-methyl-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole (CID 6036124) is 3-methyl-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole is Cc1cccc(/C=C/c2onc(C)c2[N+](=O)[O-])n1.
What is the InChIKey of 3-methyl-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole?
The InChIKey is XNHGVTDLRFSAPN-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-8-4-3-5-10(13-8)6-7-11-12(15(16)17)9(2)14-18-11/h3-7H,1-2H3/b7-6+.
What are the key properties of 3-methyl-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole?
3-methyl-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole has a molecular weight of 245.24 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole is sourced from PubChem (CID 6036124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).