3-ethenyl-2-[(1E,3Z)-hexa-1,3,5-trienyl]-4H-1,4-benzoxazine

C16H15NO — CID 154948076

IUPAC3-ethenyl-2-[(1E,3Z)-hexa-1,3,5-trienyl]-4H-1,4-benzoxazine
SMILESC=C/C=C\C=C\C1=C(C=C)Nc2ccccc2O1
InChIInChI=1S/C16H15NO/c1-3-5-6-7-11-15-13(4-2)17-14-10-8-9-12-16(14)18-15/h3-12,17H,1-2H2/b6-5-,11-7+
InChIKeyAIQGZGFRPVQLGH-GNLLZQBYSA-N
MW237.30 g/mol
LogP4.19
Rot. Bonds4

About 3-ethenyl-2-[(1E,3Z)-hexa-1,3,5-trienyl]-4H-1,4-benzoxazine

3-ethenyl-2-[(1E,3Z)-hexa-1,3,5-trienyl]-4H-1,4-benzoxazine (PubChem CID 154948076) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-ethenyl-2-[(1E,3Z)-hexa-1,3,5-trienyl]-4H-1,4-benzoxazine.

Molecular Properties

Compound Name3-ethenyl-2-[(1E,3Z)-hexa-1,3,5-trienyl]-4H-1,4-benzoxazine
PubChem CID154948076
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name3-ethenyl-2-[(1E,3Z)-hexa-1,3,5-trienyl]-4H-1,4-benzoxazine
SMILESC=C/C=C\C=C\C1=C(C=C)Nc2ccccc2O1
InChIInChI=1S/C16H15NO/c1-3-5-6-7-11-15-13(4-2)17-14-10-8-9-12-16(14)18-15/h3-12,17H,1-2H2/b6-5-,11-7+
InChIKeyAIQGZGFRPVQLGH-GNLLZQBYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1Z)-buta-1,3-dienyl]-2-methyl-4H-1,4-benzoxazine;ethane
CID 143060410
10H-phenoxazine
CID 161421901
ethane;2-ethyl-3-[(Z)-prop-1-enyl]-4H-1,4-benzoxazine
CID 143071380
2,3-bis(ethenyl)spiro[1H-quinoline-4,9'-xanthene]
CID 144768136
ethane;3-methyl-2-[(Z)-prop-1-enyl]-4H-1,4-benzoxazine
CID 144936344
2-[(1E)-1-cyclohexa-2,4-dien-1-ylbuta-1,3-dien-2-yl]-3-ethenyl-4H-1,4-benzoxazine
CID 154948683
3-hexa-1,3,5-trienyl-2H-chromene
CID 159435301
2,3-bis(ethenyl)-1,4-benzodioxine;ethane
CID 144875800
[(1E,3Z)-hexa-1,3,5-trienyl]benzene
CID 12714123
N,N-diphenylaniline;10H-phenoxazine
CID 174810342
carbonic acid;hexa-1,3,5-trienylbenzene
CID 118450762
(4aS,10aS)-2,3-bis[(1Z)-buta-1,3-dienyl]-10,10a-dihydro-4aH-phenoxazine
CID 154946644

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-[(1E,3Z)-hexa-1,3,5-trienyl]-4H-1,4-benzoxazine?
The IUPAC name of 3-ethenyl-2-[(1E,3Z)-hexa-1,3,5-trienyl]-4H-1,4-benzoxazine (CID 154948076) is 3-ethenyl-2-[(1E,3Z)-hexa-1,3,5-trienyl]-4H-1,4-benzoxazine.
What is the SMILES notation for 3-ethenyl-2-[(1E,3Z)-hexa-1,3,5-trienyl]-4H-1,4-benzoxazine?
The canonical SMILES for 3-ethenyl-2-[(1E,3Z)-hexa-1,3,5-trienyl]-4H-1,4-benzoxazine is C=C/C=C\C=C\C1=C(C=C)Nc2ccccc2O1.
What is the InChIKey of 3-ethenyl-2-[(1E,3Z)-hexa-1,3,5-trienyl]-4H-1,4-benzoxazine?
The InChIKey is AIQGZGFRPVQLGH-GNLLZQBYSA-N. The full InChI is InChI=1S/C16H15NO/c1-3-5-6-7-11-15-13(4-2)17-14-10-8-9-12-16(14)18-15/h3-12,17H,1-2H2/b6-5-,11-7+.
What are the key properties of 3-ethenyl-2-[(1E,3Z)-hexa-1,3,5-trienyl]-4H-1,4-benzoxazine?
3-ethenyl-2-[(1E,3Z)-hexa-1,3,5-trienyl]-4H-1,4-benzoxazine has a molecular weight of 237.30 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-[(1E,3Z)-hexa-1,3,5-trienyl]-4H-1,4-benzoxazine is sourced from PubChem (CID 154948076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).