(3E,5Z)-6-bromo-6-morpholin-4-ylhexa-3,5-dien-2-one

C10H14BrNO2 — CID 134920762

IUPAC(3E,5Z)-6-bromo-6-morpholin-4-ylhexa-3,5-dien-2-one
SMILESCC(=O)/C=C/C=C(\Br)N1CCOCC1
InChIInChI=1S/C10H14BrNO2/c1-9(13)3-2-4-10(11)12-5-7-14-8-6-12/h2-4H,5-8H2,1H3/b3-2+,10-4+
InChIKeyIQQFMYJAVZKPJL-KHVHPYDTSA-N
MW260.13 g/mol
LogP1.70
Rot. Bonds3

About (3E,5Z)-6-bromo-6-morpholin-4-ylhexa-3,5-dien-2-one

(3E,5Z)-6-bromo-6-morpholin-4-ylhexa-3,5-dien-2-one (PubChem CID 134920762) has the molecular formula C10H14BrNO2 and a molecular weight of 260.13 g/mol. Its IUPAC name is (3E,5Z)-6-bromo-6-morpholin-4-ylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5Z)-6-bromo-6-morpholin-4-ylhexa-3,5-dien-2-one
PubChem CID134920762
Molecular FormulaC10H14BrNO2
Molecular Weight260.13 g/mol
Exact Mass259.02
IUPAC Name(3E,5Z)-6-bromo-6-morpholin-4-ylhexa-3,5-dien-2-one
SMILESCC(=O)/C=C/C=C(\Br)N1CCOCC1
InChIInChI=1S/C10H14BrNO2/c1-9(13)3-2-4-10(11)12-5-7-14-8-6-12/h2-4H,5-8H2,1H3/b3-2+,10-4+
InChIKeyIQQFMYJAVZKPJL-KHVHPYDTSA-N
XLogP1.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-6-bromo-6-morpholin-4-ylhexa-3,5-dien-2-one?
The IUPAC name of (3E,5Z)-6-bromo-6-morpholin-4-ylhexa-3,5-dien-2-one (CID 134920762) is (3E,5Z)-6-bromo-6-morpholin-4-ylhexa-3,5-dien-2-one.
What is the SMILES notation for (3E,5Z)-6-bromo-6-morpholin-4-ylhexa-3,5-dien-2-one?
The canonical SMILES for (3E,5Z)-6-bromo-6-morpholin-4-ylhexa-3,5-dien-2-one is CC(=O)/C=C/C=C(\Br)N1CCOCC1.
What is the InChIKey of (3E,5Z)-6-bromo-6-morpholin-4-ylhexa-3,5-dien-2-one?
The InChIKey is IQQFMYJAVZKPJL-KHVHPYDTSA-N. The full InChI is InChI=1S/C10H14BrNO2/c1-9(13)3-2-4-10(11)12-5-7-14-8-6-12/h2-4H,5-8H2,1H3/b3-2+,10-4+.
What are the key properties of (3E,5Z)-6-bromo-6-morpholin-4-ylhexa-3,5-dien-2-one?
(3E,5Z)-6-bromo-6-morpholin-4-ylhexa-3,5-dien-2-one has a molecular weight of 260.13 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-6-bromo-6-morpholin-4-ylhexa-3,5-dien-2-one is sourced from PubChem (CID 134920762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).