(3E)-2-iminohexa-3,5-dien-3-ol

C6H9NO — CID 143063135

IUPAC(3E)-2-iminohexa-3,5-dien-3-ol
SMILES[H]/N=C(C)/C(O)=C\C=C
InChIInChI=1S/C6H9NO/c1-3-4-6(8)5(2)7/h3-4,7-8H,1H2,2H3/b6-4+,7-5+
InChIKeyAZFYMSNJCJIJPF-YDFGWWAZSA-N
MW111.14 g/mol
LogP1.65
Rot. Bonds2

About (3E)-2-iminohexa-3,5-dien-3-ol

(3E)-2-iminohexa-3,5-dien-3-ol (PubChem CID 143063135) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (3E)-2-iminohexa-3,5-dien-3-ol.

Molecular Properties

Compound Name(3E)-2-iminohexa-3,5-dien-3-ol
PubChem CID143063135
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(3E)-2-iminohexa-3,5-dien-3-ol
SMILES[H]/N=C(C)/C(O)=C\C=C
InChIInChI=1S/C6H9NO/c1-3-4-6(8)5(2)7/h3-4,7-8H,1H2,2H3/b6-4+,7-5+
InChIKeyAZFYMSNJCJIJPF-YDFGWWAZSA-N
XLogP1.65
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-Iminocyclohexa-1,3-dien-1-ol
CID 19925748
6-Iminocyclohexa-1,3-dien-1-ol;zirconium
CID 87078296
[(Z)-4-iminopent-2-en-2-yl]oxidanium
CID 143658651
6-Iminocyclohexa-1,4-dien-1-ol
CID 159333352
(E)-4-iminopent-2-en-3-ol;pent-1-ene
CID 165128744
(E)-4-iminopent-2-en-3-ol
CID 165128745

Frequently Asked Questions

What is the IUPAC name of (3E)-2-iminohexa-3,5-dien-3-ol?
The IUPAC name of (3E)-2-iminohexa-3,5-dien-3-ol (CID 143063135) is (3E)-2-iminohexa-3,5-dien-3-ol.
What is the SMILES notation for (3E)-2-iminohexa-3,5-dien-3-ol?
The canonical SMILES for (3E)-2-iminohexa-3,5-dien-3-ol is [H]/N=C(C)/C(O)=C\C=C.
What is the InChIKey of (3E)-2-iminohexa-3,5-dien-3-ol?
The InChIKey is AZFYMSNJCJIJPF-YDFGWWAZSA-N. The full InChI is InChI=1S/C6H9NO/c1-3-4-6(8)5(2)7/h3-4,7-8H,1H2,2H3/b6-4+,7-5+.
What are the key properties of (3E)-2-iminohexa-3,5-dien-3-ol?
(3E)-2-iminohexa-3,5-dien-3-ol has a molecular weight of 111.14 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-iminohexa-3,5-dien-3-ol is sourced from PubChem (CID 143063135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).