4-amino-6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-diol

C13H15N3O2 — CID 167030744

IUPAC4-amino-6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-diol
SMILESC=CC(=C\C=C/C)/N=N/c1cc(N)c(O)cc1O
InChIInChI=1S/C13H15N3O2/c1-3-5-6-9(4-2)15-16-11-7-10(14)12(17)8-13(11)18/h3-8,17-18H,2,14H2,1H3/b5-3-,9-6+,16-15+
InChIKeyXKBNHBVVXCEFHO-TUIWXIDJSA-N
MW245.28 g/mol
LogP3.41
Rot. Bonds4

About 4-amino-6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-diol

4-amino-6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-diol (PubChem CID 167030744) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-amino-6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-amino-6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-diol
PubChem CID167030744
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-amino-6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-diol
SMILESC=CC(=C\C=C/C)/N=N/c1cc(N)c(O)cc1O
InChIInChI=1S/C13H15N3O2/c1-3-5-6-9(4-2)15-16-11-7-10(14)12(17)8-13(11)18/h3-8,17-18H,2,14H2,1H3/b5-3-,9-6+,16-15+
InChIKeyXKBNHBVVXCEFHO-TUIWXIDJSA-N
XLogP3.41
TPSA91.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-dithiol
CID 142052277
4-amino-6-(ethylideneamino)benzene-1,3-diol;ethane
CID 142933869
4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 130410788
[2-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-perimidin-6-yl]-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]naphthalen-1-yl]diazene
CID 145428544
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline
CID 144768170
(3E,5E)-5-[[4-amino-2,3-bis(ethenyl)phenyl]diazenyl]hepta-1,3,5-trien-3-ol;ethane
CID 145428610
ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;naphthalene-1,4-diamine
CID 145428630
ethane;(5E)-3-ethenylhepta-1,3,5-triene
CID 143978470
(3E,5Z)-3-methylsulfanylhepta-1,3,5-triene
CID 89470385
2-amino-5-methyl-4-prop-2-enylphenol
CID 163979621
1,1-dichloropenta-1,3-diene;phenol
CID 158318458
(4E,6Z)-4-ethenyl-2-methylocta-1,4,6-trien-3-amine
CID 145148442

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-diol?
The IUPAC name of 4-amino-6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-diol (CID 167030744) is 4-amino-6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-diol.
What is the SMILES notation for 4-amino-6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-diol?
The canonical SMILES for 4-amino-6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-diol is C=CC(=C\C=C/C)/N=N/c1cc(N)c(O)cc1O.
What is the InChIKey of 4-amino-6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-diol?
The InChIKey is XKBNHBVVXCEFHO-TUIWXIDJSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-5-6-9(4-2)15-16-11-7-10(14)12(17)8-13(11)18/h3-8,17-18H,2,14H2,1H3/b5-3-,9-6+,16-15+.
What are the key properties of 4-amino-6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-diol?
4-amino-6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-diol has a molecular weight of 245.28 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-diol is sourced from PubChem (CID 167030744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).