3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide

C10H10INO2 — CID 13211917

IUPAC3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide
SMILESCC[n+]1c(C=O)oc2ccccc21.[I-]
InChIInChI=1S/C10H10NO2.HI/c1-2-11-8-5-3-4-6-9(8)13-10(11)7-12;/h3-7H,2H2,1H3;1H/q+1;/p-1
InChIKeyZZHXSDZZQZONFQ-UHFFFAOYSA-M
MW303.10 g/mol
LogP-1.44
Rot. Bonds2

About 3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide

3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide (PubChem CID 13211917) has the molecular formula C10H10INO2 and a molecular weight of 303.10 g/mol. Its IUPAC name is 3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide.

Molecular Properties

Compound Name3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide
PubChem CID13211917
Molecular FormulaC10H10INO2
Molecular Weight303.10 g/mol
Exact Mass302.98
IUPAC Name3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide
SMILESCC[n+]1c(C=O)oc2ccccc21.[I-]
InChIInChI=1S/C10H10NO2.HI/c1-2-11-8-5-3-4-6-9(8)13-10(11)7-12;/h3-7H,2H2,1H3;1H/q+1;/p-1
InChIKeyZZHXSDZZQZONFQ-UHFFFAOYSA-M
XLogP-1.44
TPSA34.09 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
LogP ≤ 5-1.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide?
The IUPAC name of 3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide (CID 13211917) is 3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide.
What is the SMILES notation for 3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide?
The canonical SMILES for 3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide is CC[n+]1c(C=O)oc2ccccc21.[I-].
What is the InChIKey of 3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide?
The InChIKey is ZZHXSDZZQZONFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10NO2.HI/c1-2-11-8-5-3-4-6-9(8)13-10(11)7-12;/h3-7H,2H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide?
3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide has a molecular weight of 303.10 g/mol, XLogP of -1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide is sourced from PubChem (CID 13211917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).