(4Z,5Z)-4-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-2,6-diene-1,2-diol

C11H13NO2 — CID 136594381

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

About (4Z,5Z)-4-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-2,6-diene-1,2-diol

(4Z,5Z)-4-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-2,6-diene-1,2-diol (PubChem CID 136594381) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (4Z,5Z)-4-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-2,6-diene-1,2-diol.

Molecular Properties

Compound Name(4Z,5Z)-4-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-2,6-diene-1,2-diol
PubChem CID136594381
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(4Z,5Z)-4-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-2,6-diene-1,2-diol
SMILES[H]/N=C/C(C)=c1/cc(O)c(O)c/c1=C/C
InChIInChI=1S/C11H13NO2/c1-3-8-4-10(13)11(14)5-9(8)7(2)6-12/h3-6,12-14H,1-2H3/b8-3-,9-7-,12-6+
InChIKeyUWEFMXOYEQOZLX-BMUHQZGUSA-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 (4Z,5Z)-4-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-2,6-diene-1,2-diol?
The IUPAC name of (4Z,5Z)-4-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-2,6-diene-1,2-diol (CID 136594381) is (4Z,5Z)-4-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-2,6-diene-1,2-diol.
What is the SMILES notation for (4Z,5Z)-4-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-2,6-diene-1,2-diol?
The canonical SMILES for (4Z,5Z)-4-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-2,6-diene-1,2-diol is [H]/N=C/C(C)=c1/cc(O)c(O)c/c1=C/C.
What is the InChIKey of (4Z,5Z)-4-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-2,6-diene-1,2-diol?
The InChIKey is UWEFMXOYEQOZLX-BMUHQZGUSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-8-4-10(13)11(14)5-9(8)7(2)6-12/h3-6,12-14H,1-2H3/b8-3-,9-7-,12-6+.
What are the key properties of (4Z,5Z)-4-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-2,6-diene-1,2-diol?
(4Z,5Z)-4-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-2,6-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 (4Z,5Z)-4-ethylidene-5-(1-iminopropan-2-ylidene)cyclohexa-2,6-diene-1,2-diol is sourced from PubChem (CID 136594381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).