2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde

C15H11NO2 — CID 174440556

IUPAC2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C15H11NO2/c17-10-14-12-8-4-5-9-13(12)16-15(18-14)11-6-2-1-3-7-11/h1-10,14H
InChIKeyHWIPFBDNYOYSOU-UHFFFAOYSA-N
MW237.26 g/mol
LogP3.04
Rot. Bonds2

About 2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde

2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174440556) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174440556
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Name2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2ccccc2)=Nc2ccccc21
InChIInChI=1S/C15H11NO2/c17-10-14-12-8-4-5-9-13(12)16-15(18-14)11-6-2-1-3-7-11/h1-10,14H
InChIKeyHWIPFBDNYOYSOU-UHFFFAOYSA-N
XLogP3.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 53.04
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 2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde (CID 174440556) is 2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde is O=CC1OC(c2ccccc2)=Nc2ccccc21.
What is the InChIKey of 2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is HWIPFBDNYOYSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2/c17-10-14-12-8-4-5-9-13(12)16-15(18-14)11-6-2-1-3-7-11/h1-10,14H.
What are the key properties of 2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde?
2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 237.26 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174440556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).