5-hydroxy-2-(2-nitrophenyl)-1,3-benzoxazole-4-carbaldehyde

C14H8N2O5 — CID 155563784

IUPAC5-hydroxy-2-(2-nitrophenyl)-1,3-benzoxazole-4-carbaldehyde
SMILESO=Cc1c(O)ccc2oc(-c3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C14H8N2O5/c17-7-9-11(18)5-6-12-13(9)15-14(21-12)8-3-1-2-4-10(8)16(19)20/h1-7,18H
InChIKeyWXHSSETULWATCY-UHFFFAOYSA-N
MW284.23 g/mol
LogP2.92
Rot. Bonds3

About 5-hydroxy-2-(2-nitrophenyl)-1,3-benzoxazole-4-carbaldehyde

5-hydroxy-2-(2-nitrophenyl)-1,3-benzoxazole-4-carbaldehyde (PubChem CID 155563784) has the molecular formula C14H8N2O5 and a molecular weight of 284.23 g/mol. Its IUPAC name is 5-hydroxy-2-(2-nitrophenyl)-1,3-benzoxazole-4-carbaldehyde.

Molecular Properties

Compound Name5-hydroxy-2-(2-nitrophenyl)-1,3-benzoxazole-4-carbaldehyde
PubChem CID155563784
Molecular FormulaC14H8N2O5
Molecular Weight284.23 g/mol
Exact Mass284.04
IUPAC Name5-hydroxy-2-(2-nitrophenyl)-1,3-benzoxazole-4-carbaldehyde
SMILESO=Cc1c(O)ccc2oc(-c3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C14H8N2O5/c17-7-9-11(18)5-6-12-13(9)15-14(21-12)8-3-1-2-4-10(8)16(19)20/h1-7,18H
InChIKeyWXHSSETULWATCY-UHFFFAOYSA-N
XLogP2.92
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(2-nitrophenyl)-1,3-benzoxazole-4-carbaldehyde?
The IUPAC name of 5-hydroxy-2-(2-nitrophenyl)-1,3-benzoxazole-4-carbaldehyde (CID 155563784) is 5-hydroxy-2-(2-nitrophenyl)-1,3-benzoxazole-4-carbaldehyde.
What is the SMILES notation for 5-hydroxy-2-(2-nitrophenyl)-1,3-benzoxazole-4-carbaldehyde?
The canonical SMILES for 5-hydroxy-2-(2-nitrophenyl)-1,3-benzoxazole-4-carbaldehyde is O=Cc1c(O)ccc2oc(-c3ccccc3[N+](=O)[O-])nc12.
What is the InChIKey of 5-hydroxy-2-(2-nitrophenyl)-1,3-benzoxazole-4-carbaldehyde?
The InChIKey is WXHSSETULWATCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O5/c17-7-9-11(18)5-6-12-13(9)15-14(21-12)8-3-1-2-4-10(8)16(19)20/h1-7,18H.
What are the key properties of 5-hydroxy-2-(2-nitrophenyl)-1,3-benzoxazole-4-carbaldehyde?
5-hydroxy-2-(2-nitrophenyl)-1,3-benzoxazole-4-carbaldehyde has a molecular weight of 284.23 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(2-nitrophenyl)-1,3-benzoxazole-4-carbaldehyde is sourced from PubChem (CID 155563784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).