8-but-2-en-2-yl-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde

C13H15NO2 — CID 174528980

IUPAC8-but-2-en-2-yl-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde
SMILESCC=C(C)c1cccc2c1OCC(C=O)N2
InChIInChI=1S/C13H15NO2/c1-3-9(2)11-5-4-6-12-13(11)16-8-10(7-15)14-12/h3-7,10,14H,8H2,1-2H3
InChIKeyKXGLMBXAURTNHU-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.48
Rot. Bonds2

About 8-but-2-en-2-yl-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde

8-but-2-en-2-yl-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde (PubChem CID 174528980) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 8-but-2-en-2-yl-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde.

Molecular Properties

Compound Name8-but-2-en-2-yl-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde
PubChem CID174528980
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name8-but-2-en-2-yl-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde
SMILESCC=C(C)c1cccc2c1OCC(C=O)N2
InChIInChI=1S/C13H15NO2/c1-3-9(2)11-5-4-6-12-13(11)16-8-10(7-15)14-12/h3-7,10,14H,8H2,1-2H3
InChIKeyKXGLMBXAURTNHU-UHFFFAOYSA-N
XLogP2.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
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 8-but-2-en-2-yl-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
The IUPAC name of 8-but-2-en-2-yl-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde (CID 174528980) is 8-but-2-en-2-yl-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde.
What is the SMILES notation for 8-but-2-en-2-yl-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
The canonical SMILES for 8-but-2-en-2-yl-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde is CC=C(C)c1cccc2c1OCC(C=O)N2.
What is the InChIKey of 8-but-2-en-2-yl-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
The InChIKey is KXGLMBXAURTNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-9(2)11-5-4-6-12-13(11)16-8-10(7-15)14-12/h3-7,10,14H,8H2,1-2H3.
What are the key properties of 8-but-2-en-2-yl-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
8-but-2-en-2-yl-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde has a molecular weight of 217.27 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-but-2-en-2-yl-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde is sourced from PubChem (CID 174528980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).