(2E,4E)-N-[(1R,5S,6S)-5-[(E)-2-bromoethenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hexa-2,4-dienamide

C14H14BrNO4 — CID 10807040

IUPAC(2E,4E)-N-[(1R,5S,6S)-5-[(E)-2-bromoethenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)NC1=C[C@](O)(/C=C/Br)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C14H14BrNO4/c1-2-3-4-5-10(17)16-9-8-14(19,6-7-15)13-12(20-13)11(9)18/h2-8,12-13,19H,1H3,(H,16,17)/b3-2+,5-4+,7-6+/t12-,13-,14+/m0/s1
InChIKeyPUAYXYQNCSZJMG-MEYHICJESA-N
MW340.17 g/mol
LogP1.11
Rot. Bonds4

About (2E,4E)-N-[(1R,5S,6S)-5-[(E)-2-bromoethenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hexa-2,4-dienamide

(2E,4E)-N-[(1R,5S,6S)-5-[(E)-2-bromoethenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hexa-2,4-dienamide (PubChem CID 10807040) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is (2E,4E)-N-[(1R,5S,6S)-5-[(E)-2-bromoethenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[(1R,5S,6S)-5-[(E)-2-bromoethenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hexa-2,4-dienamide
PubChem CID10807040
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name(2E,4E)-N-[(1R,5S,6S)-5-[(E)-2-bromoethenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)NC1=C[C@](O)(/C=C/Br)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C14H14BrNO4/c1-2-3-4-5-10(17)16-9-8-14(19,6-7-15)13-12(20-13)11(9)18/h2-8,12-13,19H,1H3,(H,16,17)/b3-2+,5-4+,7-6+/t12-,13-,14+/m0/s1
InChIKeyPUAYXYQNCSZJMG-MEYHICJESA-N
XLogP1.11
TPSA78.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[(1R,5S,6S)-5-[(E)-2-bromoethenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[(1R,5S,6S)-5-[(E)-2-bromoethenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hexa-2,4-dienamide (CID 10807040) is (2E,4E)-N-[(1R,5S,6S)-5-[(E)-2-bromoethenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[(1R,5S,6S)-5-[(E)-2-bromoethenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[(1R,5S,6S)-5-[(E)-2-bromoethenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hexa-2,4-dienamide is C/C=C/C=C/C(=O)NC1=C[C@](O)(/C=C/Br)[C@H]2O[C@H]2C1=O.
What is the InChIKey of (2E,4E)-N-[(1R,5S,6S)-5-[(E)-2-bromoethenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hexa-2,4-dienamide?
The InChIKey is PUAYXYQNCSZJMG-MEYHICJESA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-2-3-4-5-10(17)16-9-8-14(19,6-7-15)13-12(20-13)11(9)18/h2-8,12-13,19H,1H3,(H,16,17)/b3-2+,5-4+,7-6+/t12-,13-,14+/m0/s1.
What are the key properties of (2E,4E)-N-[(1R,5S,6S)-5-[(E)-2-bromoethenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hexa-2,4-dienamide?
(2E,4E)-N-[(1R,5S,6S)-5-[(E)-2-bromoethenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hexa-2,4-dienamide has a molecular weight of 340.17 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[(1R,5S,6S)-5-[(E)-2-bromoethenyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hexa-2,4-dienamide is sourced from PubChem (CID 10807040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).