(2E,4E)-1-aminohepta-2,4,6-triene-3,4-diol

C7H11NO2 — CID 89017935

IUPAC(2E,4E)-1-aminohepta-2,4,6-triene-3,4-diol
SMILESC=C/C=C(O)\C(O)=C/CN
InChIInChI=1S/C7H11NO2/c1-2-3-6(9)7(10)4-5-8/h2-4,9-10H,1,5,8H2/b6-3+,7-4+
InChIKeyFSYANLPNTVZWSQ-XOKGJFMYSA-N
MW141.17 g/mol
LogP1.01
Rot. Bonds3

About (2E,4E)-1-aminohepta-2,4,6-triene-3,4-diol

(2E,4E)-1-aminohepta-2,4,6-triene-3,4-diol (PubChem CID 89017935) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (2E,4E)-1-aminohepta-2,4,6-triene-3,4-diol.

Molecular Properties

Compound Name(2E,4E)-1-aminohepta-2,4,6-triene-3,4-diol
PubChem CID89017935
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(2E,4E)-1-aminohepta-2,4,6-triene-3,4-diol
SMILESC=C/C=C(O)\C(O)=C/CN
InChIInChI=1S/C7H11NO2/c1-2-3-6(9)7(10)4-5-8/h2-4,9-10H,1,5,8H2/b6-3+,7-4+
InChIKeyFSYANLPNTVZWSQ-XOKGJFMYSA-N
XLogP1.01
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-aminohepta-2,4,6-triene-3,4-diol?
The IUPAC name of (2E,4E)-1-aminohepta-2,4,6-triene-3,4-diol (CID 89017935) is (2E,4E)-1-aminohepta-2,4,6-triene-3,4-diol.
What is the SMILES notation for (2E,4E)-1-aminohepta-2,4,6-triene-3,4-diol?
The canonical SMILES for (2E,4E)-1-aminohepta-2,4,6-triene-3,4-diol is C=C/C=C(O)\C(O)=C/CN.
What is the InChIKey of (2E,4E)-1-aminohepta-2,4,6-triene-3,4-diol?
The InChIKey is FSYANLPNTVZWSQ-XOKGJFMYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-2-3-6(9)7(10)4-5-8/h2-4,9-10H,1,5,8H2/b6-3+,7-4+.
What are the key properties of (2E,4E)-1-aminohepta-2,4,6-triene-3,4-diol?
(2E,4E)-1-aminohepta-2,4,6-triene-3,4-diol has a molecular weight of 141.17 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-aminohepta-2,4,6-triene-3,4-diol is sourced from PubChem (CID 89017935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).