oxazepine-3-carbaldehyde

C6H5NO2 — CID 139392338

IUPACoxazepine-3-carbaldehyde
SMILESO=CC1=NOC=CC=C1
InChIInChI=1S/C6H5NO2/c8-5-6-3-1-2-4-9-7-6/h1-5H
InChIKeyZGLWASKCNMKUET-UHFFFAOYSA-N
MW123.11 g/mol
LogP0.64
Rot. Bonds1

About oxazepine-3-carbaldehyde

oxazepine-3-carbaldehyde (PubChem CID 139392338) has the molecular formula C6H5NO2 and a molecular weight of 123.11 g/mol. Its IUPAC name is oxazepine-3-carbaldehyde.

Molecular Properties

Compound Nameoxazepine-3-carbaldehyde
PubChem CID139392338
Molecular FormulaC6H5NO2
Molecular Weight123.11 g/mol
Exact Mass123.03
IUPAC Nameoxazepine-3-carbaldehyde
SMILESO=CC1=NOC=CC=C1
InChIInChI=1S/C6H5NO2/c8-5-6-3-1-2-4-9-7-6/h1-5H
InChIKeyZGLWASKCNMKUET-UHFFFAOYSA-N
XLogP0.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxazepine-3-carbaldehyde?
The IUPAC name of oxazepine-3-carbaldehyde (CID 139392338) is oxazepine-3-carbaldehyde.
What is the SMILES notation for oxazepine-3-carbaldehyde?
The canonical SMILES for oxazepine-3-carbaldehyde is O=CC1=NOC=CC=C1.
What is the InChIKey of oxazepine-3-carbaldehyde?
The InChIKey is ZGLWASKCNMKUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2/c8-5-6-3-1-2-4-9-7-6/h1-5H.
What are the key properties of oxazepine-3-carbaldehyde?
oxazepine-3-carbaldehyde has a molecular weight of 123.11 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxazepine-3-carbaldehyde is sourced from PubChem (CID 139392338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).