5-ethylidene-6-(1-isocyanatoethylidene)cyclohexa-1,3-diene

C11H11NO — CID 123946512

IUPAC5-ethylidene-6-(1-isocyanatoethylidene)cyclohexa-1,3-diene
SMILESCC=c1ccccc1=C(C)N=C=O
InChIInChI=1S/C11H11NO/c1-3-10-6-4-5-7-11(10)9(2)12-8-13/h3-7H,1-2H3
InChIKeyJSNJKOSOTFWIHZ-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.95
Rot. Bonds1

About 5-ethylidene-6-(1-isocyanatoethylidene)cyclohexa-1,3-diene

5-ethylidene-6-(1-isocyanatoethylidene)cyclohexa-1,3-diene (PubChem CID 123946512) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 5-ethylidene-6-(1-isocyanatoethylidene)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethylidene-6-(1-isocyanatoethylidene)cyclohexa-1,3-diene
PubChem CID123946512
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name5-ethylidene-6-(1-isocyanatoethylidene)cyclohexa-1,3-diene
SMILESCC=c1ccccc1=C(C)N=C=O
InChIInChI=1S/C11H11NO/c1-3-10-6-4-5-7-11(10)9(2)12-8-13/h3-7H,1-2H3
InChIKeyJSNJKOSOTFWIHZ-UHFFFAOYSA-N
XLogP0.95
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethylidene-6-(1-isocyanatoethylidene)cyclohexa-1,3-diene?
The IUPAC name of 5-ethylidene-6-(1-isocyanatoethylidene)cyclohexa-1,3-diene (CID 123946512) is 5-ethylidene-6-(1-isocyanatoethylidene)cyclohexa-1,3-diene.
What is the SMILES notation for 5-ethylidene-6-(1-isocyanatoethylidene)cyclohexa-1,3-diene?
The canonical SMILES for 5-ethylidene-6-(1-isocyanatoethylidene)cyclohexa-1,3-diene is CC=c1ccccc1=C(C)N=C=O.
What is the InChIKey of 5-ethylidene-6-(1-isocyanatoethylidene)cyclohexa-1,3-diene?
The InChIKey is JSNJKOSOTFWIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-3-10-6-4-5-7-11(10)9(2)12-8-13/h3-7H,1-2H3.
What are the key properties of 5-ethylidene-6-(1-isocyanatoethylidene)cyclohexa-1,3-diene?
5-ethylidene-6-(1-isocyanatoethylidene)cyclohexa-1,3-diene has a molecular weight of 173.21 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylidene-6-(1-isocyanatoethylidene)cyclohexa-1,3-diene is sourced from PubChem (CID 123946512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).