methyl (2E,4Z,6S)-6-amino-5-methanimidoylhepta-2,4-dienoate

C9H14N2O2 — CID 163638628

IUPACmethyl (2E,4Z,6S)-6-amino-5-methanimidoylhepta-2,4-dienoate
SMILES[H]/N=C/C(=C\C=C\C(=O)OC)[C@H](C)N
InChIInChI=1S/C9H14N2O2/c1-7(11)8(6-10)4-3-5-9(12)13-2/h3-7,10H,11H2,1-2H3/b5-3+,8-4+,10-6+/t7-/m0/s1
InChIKeyICIXPHSDJXYURH-DVSNXGNISA-N
MW182.22 g/mol
LogP0.64
Rot. Bonds4

About methyl (2E,4Z,6S)-6-amino-5-methanimidoylhepta-2,4-dienoate

methyl (2E,4Z,6S)-6-amino-5-methanimidoylhepta-2,4-dienoate (PubChem CID 163638628) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl (2E,4Z,6S)-6-amino-5-methanimidoylhepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z,6S)-6-amino-5-methanimidoylhepta-2,4-dienoate
PubChem CID163638628
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namemethyl (2E,4Z,6S)-6-amino-5-methanimidoylhepta-2,4-dienoate
SMILES[H]/N=C/C(=C\C=C\C(=O)OC)[C@H](C)N
InChIInChI=1S/C9H14N2O2/c1-7(11)8(6-10)4-3-5-9(12)13-2/h3-7,10H,11H2,1-2H3/b5-3+,8-4+,10-6+/t7-/m0/s1
InChIKeyICIXPHSDJXYURH-DVSNXGNISA-N
XLogP0.64
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate
CID 90984314
ethyl (2E,4Z)-5-amino-4-methanimidoylpenta-2,4-dienoate
CID 134510725
methyl (2Z,4E)-5-(1-aminoethyl)hepta-2,4,6-trienoate
CID 144255811

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z,6S)-6-amino-5-methanimidoylhepta-2,4-dienoate?
The IUPAC name of methyl (2E,4Z,6S)-6-amino-5-methanimidoylhepta-2,4-dienoate (CID 163638628) is methyl (2E,4Z,6S)-6-amino-5-methanimidoylhepta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z,6S)-6-amino-5-methanimidoylhepta-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z,6S)-6-amino-5-methanimidoylhepta-2,4-dienoate is [H]/N=C/C(=C\C=C\C(=O)OC)[C@H](C)N.
What is the InChIKey of methyl (2E,4Z,6S)-6-amino-5-methanimidoylhepta-2,4-dienoate?
The InChIKey is ICIXPHSDJXYURH-DVSNXGNISA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7(11)8(6-10)4-3-5-9(12)13-2/h3-7,10H,11H2,1-2H3/b5-3+,8-4+,10-6+/t7-/m0/s1.
What are the key properties of methyl (2E,4Z,6S)-6-amino-5-methanimidoylhepta-2,4-dienoate?
methyl (2E,4Z,6S)-6-amino-5-methanimidoylhepta-2,4-dienoate has a molecular weight of 182.22 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z,6S)-6-amino-5-methanimidoylhepta-2,4-dienoate is sourced from PubChem (CID 163638628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).