methyl (2E,4Z)-5-amino-4-bromo-2-ethylhexa-2,4-dienoate

C9H14BrNO2 — CID 122695833

IUPACmethyl (2E,4Z)-5-amino-4-bromo-2-ethylhexa-2,4-dienoate
SMILESCC/C(=C\C(Br)=C(/C)N)C(=O)OC
InChIInChI=1S/C9H14BrNO2/c1-4-7(9(12)13-3)5-8(10)6(2)11/h5H,4,11H2,1-3H3/b7-5+,8-6-
InChIKeyDOCAAMVIXSERPL-YMBWGVAGSA-N
MW248.12 g/mol
LogP2.08
Rot. Bonds3

About methyl (2E,4Z)-5-amino-4-bromo-2-ethylhexa-2,4-dienoate

methyl (2E,4Z)-5-amino-4-bromo-2-ethylhexa-2,4-dienoate (PubChem CID 122695833) has the molecular formula C9H14BrNO2 and a molecular weight of 248.12 g/mol. Its IUPAC name is methyl (2E,4Z)-5-amino-4-bromo-2-ethylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-5-amino-4-bromo-2-ethylhexa-2,4-dienoate
PubChem CID122695833
Molecular FormulaC9H14BrNO2
Molecular Weight248.12 g/mol
Exact Mass247.02
IUPAC Namemethyl (2E,4Z)-5-amino-4-bromo-2-ethylhexa-2,4-dienoate
SMILESCC/C(=C\C(Br)=C(/C)N)C(=O)OC
InChIInChI=1S/C9H14BrNO2/c1-4-7(9(12)13-3)5-8(10)6(2)11/h5H,4,11H2,1-3H3/b7-5+,8-6-
InChIKeyDOCAAMVIXSERPL-YMBWGVAGSA-N
XLogP2.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-5-amino-4-bromo-2-ethylhexa-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-5-amino-4-bromo-2-ethylhexa-2,4-dienoate (CID 122695833) is methyl (2E,4Z)-5-amino-4-bromo-2-ethylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-5-amino-4-bromo-2-ethylhexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-5-amino-4-bromo-2-ethylhexa-2,4-dienoate is CC/C(=C\C(Br)=C(/C)N)C(=O)OC.
What is the InChIKey of methyl (2E,4Z)-5-amino-4-bromo-2-ethylhexa-2,4-dienoate?
The InChIKey is DOCAAMVIXSERPL-YMBWGVAGSA-N. The full InChI is InChI=1S/C9H14BrNO2/c1-4-7(9(12)13-3)5-8(10)6(2)11/h5H,4,11H2,1-3H3/b7-5+,8-6-.
What are the key properties of methyl (2E,4Z)-5-amino-4-bromo-2-ethylhexa-2,4-dienoate?
methyl (2E,4Z)-5-amino-4-bromo-2-ethylhexa-2,4-dienoate has a molecular weight of 248.12 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-5-amino-4-bromo-2-ethylhexa-2,4-dienoate is sourced from PubChem (CID 122695833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).