(5Z,6E)-6-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-1,3-diene-1,2-diol

C11H13NO2 — CID 136594424

IUPAC(5Z,6E)-6-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-1,3-diene-1,2-diol
SMILES[H]/N=C/C(C)=c1/ccc(O)c(O)/c1=C/C
InChIInChI=1S/C11H13NO2/c1-3-8-9(7(2)6-12)4-5-10(13)11(8)14/h3-6,12-14H,1-2H3/b8-3+,9-7-,12-6+
InChIKeyVAGLTTAGHROQRJ-GAYUCXLWSA-N
MW191.23 g/mol
LogP0.72
Rot. Bonds1

About (5Z,6E)-6-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-1,3-diene-1,2-diol

(5Z,6E)-6-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-1,3-diene-1,2-diol (PubChem CID 136594424) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (5Z,6E)-6-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-1,3-diene-1,2-diol.

Molecular Properties

Compound Name(5Z,6E)-6-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-1,3-diene-1,2-diol
PubChem CID136594424
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(5Z,6E)-6-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-1,3-diene-1,2-diol
SMILES[H]/N=C/C(C)=c1/ccc(O)c(O)/c1=C/C
InChIInChI=1S/C11H13NO2/c1-3-8-9(7(2)6-12)4-5-10(13)11(8)14/h3-6,12-14H,1-2H3/b8-3+,9-7-,12-6+
InChIKeyVAGLTTAGHROQRJ-GAYUCXLWSA-N
XLogP0.72
TPSA64.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z,6E)-6-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-1,3-diene-1,2-diol?
The IUPAC name of (5Z,6E)-6-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-1,3-diene-1,2-diol (CID 136594424) is (5Z,6E)-6-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-1,3-diene-1,2-diol.
What is the SMILES notation for (5Z,6E)-6-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-1,3-diene-1,2-diol?
The canonical SMILES for (5Z,6E)-6-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-1,3-diene-1,2-diol is [H]/N=C/C(C)=c1/ccc(O)c(O)/c1=C/C.
What is the InChIKey of (5Z,6E)-6-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-1,3-diene-1,2-diol?
The InChIKey is VAGLTTAGHROQRJ-GAYUCXLWSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-8-9(7(2)6-12)4-5-10(13)11(8)14/h3-6,12-14H,1-2H3/b8-3+,9-7-,12-6+.
What are the key properties of (5Z,6E)-6-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-1,3-diene-1,2-diol?
(5Z,6E)-6-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-1,3-diene-1,2-diol has a molecular weight of 191.23 g/mol, XLogP of 0.72, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6E)-6-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-1,3-diene-1,2-diol is sourced from PubChem (CID 136594424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).