3-[(3E)-penta-1,3-dien-3-yl]-2H-1,4-benzoxazine

C13H13NO — CID 144585651

IUPAC3-[(3E)-penta-1,3-dien-3-yl]-2H-1,4-benzoxazine
SMILESC=C/C(=C\C)C1=Nc2ccccc2OC1
InChIInChI=1S/C13H13NO/c1-3-10(4-2)12-9-15-13-8-6-5-7-11(13)14-12/h3-8H,1,9H2,2H3/b10-4+
InChIKeyKTNNMJCLGVQCST-ONNFQVAWSA-N
MW199.25 g/mol
LogP3.28
Rot. Bonds2

About 3-[(3E)-penta-1,3-dien-3-yl]-2H-1,4-benzoxazine

3-[(3E)-penta-1,3-dien-3-yl]-2H-1,4-benzoxazine (PubChem CID 144585651) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-[(3E)-penta-1,3-dien-3-yl]-2H-1,4-benzoxazine.

Molecular Properties

Compound Name3-[(3E)-penta-1,3-dien-3-yl]-2H-1,4-benzoxazine
PubChem CID144585651
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name3-[(3E)-penta-1,3-dien-3-yl]-2H-1,4-benzoxazine
SMILESC=C/C(=C\C)C1=Nc2ccccc2OC1
InChIInChI=1S/C13H13NO/c1-3-10(4-2)12-9-15-13-8-6-5-7-11(13)14-12/h3-8H,1,9H2,2H3/b10-4+
InChIKeyKTNNMJCLGVQCST-ONNFQVAWSA-N
XLogP3.28
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-penta-1,3-dien-3-yl]-2H-1,4-benzoxazine?
The IUPAC name of 3-[(3E)-penta-1,3-dien-3-yl]-2H-1,4-benzoxazine (CID 144585651) is 3-[(3E)-penta-1,3-dien-3-yl]-2H-1,4-benzoxazine.
What is the SMILES notation for 3-[(3E)-penta-1,3-dien-3-yl]-2H-1,4-benzoxazine?
The canonical SMILES for 3-[(3E)-penta-1,3-dien-3-yl]-2H-1,4-benzoxazine is C=C/C(=C\C)C1=Nc2ccccc2OC1.
What is the InChIKey of 3-[(3E)-penta-1,3-dien-3-yl]-2H-1,4-benzoxazine?
The InChIKey is KTNNMJCLGVQCST-ONNFQVAWSA-N. The full InChI is InChI=1S/C13H13NO/c1-3-10(4-2)12-9-15-13-8-6-5-7-11(13)14-12/h3-8H,1,9H2,2H3/b10-4+.
What are the key properties of 3-[(3E)-penta-1,3-dien-3-yl]-2H-1,4-benzoxazine?
3-[(3E)-penta-1,3-dien-3-yl]-2H-1,4-benzoxazine has a molecular weight of 199.25 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-penta-1,3-dien-3-yl]-2H-1,4-benzoxazine is sourced from PubChem (CID 144585651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).