methyl (2E,3E,5E)-6-amino-3-bromo-2-propylidenehepta-3,5-dienoate

C11H16BrNO2 — CID 145416518

IUPACmethyl (2E,3E,5E)-6-amino-3-bromo-2-propylidenehepta-3,5-dienoate
SMILESCC/C=C(C(=O)OC)/C(Br)=C\C=C(/C)N
InChIInChI=1S/C11H16BrNO2/c1-4-5-9(11(14)15-3)10(12)7-6-8(2)13/h5-7H,4,13H2,1-3H3/b8-6+,9-5-,10-7+
InChIKeyIWWLYHMQRJDPKT-BDPGVMQFSA-N
MW274.16 g/mol
LogP2.64
Rot. Bonds4

About methyl (2E,3E,5E)-6-amino-3-bromo-2-propylidenehepta-3,5-dienoate

methyl (2E,3E,5E)-6-amino-3-bromo-2-propylidenehepta-3,5-dienoate (PubChem CID 145416518) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is methyl (2E,3E,5E)-6-amino-3-bromo-2-propylidenehepta-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,3E,5E)-6-amino-3-bromo-2-propylidenehepta-3,5-dienoate
PubChem CID145416518
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Namemethyl (2E,3E,5E)-6-amino-3-bromo-2-propylidenehepta-3,5-dienoate
SMILESCC/C=C(C(=O)OC)/C(Br)=C\C=C(/C)N
InChIInChI=1S/C11H16BrNO2/c1-4-5-9(11(14)15-3)10(12)7-6-8(2)13/h5-7H,4,13H2,1-3H3/b8-6+,9-5-,10-7+
InChIKeyIWWLYHMQRJDPKT-BDPGVMQFSA-N
XLogP2.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 52.64
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,3E,5E)-6-amino-3-bromo-2-propylidenehepta-3,5-dienoate?
The IUPAC name of methyl (2E,3E,5E)-6-amino-3-bromo-2-propylidenehepta-3,5-dienoate (CID 145416518) is methyl (2E,3E,5E)-6-amino-3-bromo-2-propylidenehepta-3,5-dienoate.
What is the SMILES notation for methyl (2E,3E,5E)-6-amino-3-bromo-2-propylidenehepta-3,5-dienoate?
The canonical SMILES for methyl (2E,3E,5E)-6-amino-3-bromo-2-propylidenehepta-3,5-dienoate is CC/C=C(C(=O)OC)/C(Br)=C\C=C(/C)N.
What is the InChIKey of methyl (2E,3E,5E)-6-amino-3-bromo-2-propylidenehepta-3,5-dienoate?
The InChIKey is IWWLYHMQRJDPKT-BDPGVMQFSA-N. The full InChI is InChI=1S/C11H16BrNO2/c1-4-5-9(11(14)15-3)10(12)7-6-8(2)13/h5-7H,4,13H2,1-3H3/b8-6+,9-5-,10-7+.
What are the key properties of methyl (2E,3E,5E)-6-amino-3-bromo-2-propylidenehepta-3,5-dienoate?
methyl (2E,3E,5E)-6-amino-3-bromo-2-propylidenehepta-3,5-dienoate has a molecular weight of 274.16 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E,5E)-6-amino-3-bromo-2-propylidenehepta-3,5-dienoate is sourced from PubChem (CID 145416518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).