4-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]benzene-1,3-diol

C12H13NO2 — CID 89360211

IUPAC4-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]benzene-1,3-diol
SMILESC=C/C=C\C(=C/N)c1ccc(O)cc1O
InChIInChI=1S/C12H13NO2/c1-2-3-4-9(8-13)11-6-5-10(14)7-12(11)15/h2-8,14-15H,1,13H2/b4-3-,9-8+
InChIKeyYYUXTVSLSWAEJE-VHPFQHCPSA-N
MW203.24 g/mol
LogP2.14
Rot. Bonds3

About 4-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]benzene-1,3-diol

4-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]benzene-1,3-diol (PubChem CID 89360211) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]benzene-1,3-diol
PubChem CID89360211
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]benzene-1,3-diol
SMILESC=C/C=C\C(=C/N)c1ccc(O)cc1O
InChIInChI=1S/C12H13NO2/c1-2-3-4-9(8-13)11-6-5-10(14)7-12(11)15/h2-8,14-15H,1,13H2/b4-3-,9-8+
InChIKeyYYUXTVSLSWAEJE-VHPFQHCPSA-N
XLogP2.14
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]benzene-1,3-diol?
The IUPAC name of 4-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]benzene-1,3-diol (CID 89360211) is 4-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]benzene-1,3-diol?
The canonical SMILES for 4-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]benzene-1,3-diol is C=C/C=C\C(=C/N)c1ccc(O)cc1O.
What is the InChIKey of 4-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]benzene-1,3-diol?
The InChIKey is YYUXTVSLSWAEJE-VHPFQHCPSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-3-4-9(8-13)11-6-5-10(14)7-12(11)15/h2-8,14-15H,1,13H2/b4-3-,9-8+.
What are the key properties of 4-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]benzene-1,3-diol?
4-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]benzene-1,3-diol has a molecular weight of 203.24 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]benzene-1,3-diol is sourced from PubChem (CID 89360211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).