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

C15H19NO3 — CID 174492924

IUPAC2-hexoxy-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCCCCCCOC1=Nc2ccccc2C(C=O)O1
InChIInChI=1S/C15H19NO3/c1-2-3-4-7-10-18-15-16-13-9-6-5-8-12(13)14(11-17)19-15/h5-6,8-9,11,14H,2-4,7,10H2,1H3
InChIKeyQIYGSATUYCUITD-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.54
Rot. Bonds6

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

2-hexoxy-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174492924) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-hexoxy-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-hexoxy-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174492924
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-hexoxy-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCCCCCCOC1=Nc2ccccc2C(C=O)O1
InChIInChI=1S/C15H19NO3/c1-2-3-4-7-10-18-15-16-13-9-6-5-8-12(13)14(11-17)19-15/h5-6,8-9,11,14H,2-4,7,10H2,1H3
InChIKeyQIYGSATUYCUITD-UHFFFAOYSA-N
XLogP3.54
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 2-hexoxy-4H-3,1-benzoxazine-4-carbaldehyde (CID 174492924) is 2-hexoxy-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 2-hexoxy-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-hexoxy-4H-3,1-benzoxazine-4-carbaldehyde is CCCCCCOC1=Nc2ccccc2C(C=O)O1.
What is the InChIKey of 2-hexoxy-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is QIYGSATUYCUITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-2-3-4-7-10-18-15-16-13-9-6-5-8-12(13)14(11-17)19-15/h5-6,8-9,11,14H,2-4,7,10H2,1H3.
What are the key properties of 2-hexoxy-4H-3,1-benzoxazine-4-carbaldehyde?
2-hexoxy-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 261.32 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174492924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).