[(2Z)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(propan-2-ylamino)ethyl] cyanate

C13H16N2O — CID 134502654

IUPAC[(2Z)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(propan-2-ylamino)ethyl] cyanate
SMILESC=c1cccc/c1=C/C(NC(C)C)OC#N
InChIInChI=1S/C13H16N2O/c1-10(2)15-13(16-9-14)8-12-7-5-4-6-11(12)3/h4-8,10,13,15H,3H2,1-2H3/b12-8-
InChIKeyGYPJNKYHXCIJLN-WQLSENKSSA-N
MW216.28 g/mol
LogP0.70
Rot. Bonds4

About [(2Z)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(propan-2-ylamino)ethyl] cyanate

[(2Z)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(propan-2-ylamino)ethyl] cyanate (PubChem CID 134502654) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is [(2Z)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(propan-2-ylamino)ethyl] cyanate.

Molecular Properties

Compound Name[(2Z)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(propan-2-ylamino)ethyl] cyanate
PubChem CID134502654
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name[(2Z)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(propan-2-ylamino)ethyl] cyanate
SMILESC=c1cccc/c1=C/C(NC(C)C)OC#N
InChIInChI=1S/C13H16N2O/c1-10(2)15-13(16-9-14)8-12-7-5-4-6-11(12)3/h4-8,10,13,15H,3H2,1-2H3/b12-8-
InChIKeyGYPJNKYHXCIJLN-WQLSENKSSA-N
XLogP0.70
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(propan-2-ylamino)ethyl] cyanate?
The IUPAC name of [(2Z)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(propan-2-ylamino)ethyl] cyanate (CID 134502654) is [(2Z)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(propan-2-ylamino)ethyl] cyanate.
What is the SMILES notation for [(2Z)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(propan-2-ylamino)ethyl] cyanate?
The canonical SMILES for [(2Z)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(propan-2-ylamino)ethyl] cyanate is C=c1cccc/c1=C/C(NC(C)C)OC#N.
What is the InChIKey of [(2Z)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(propan-2-ylamino)ethyl] cyanate?
The InChIKey is GYPJNKYHXCIJLN-WQLSENKSSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10(2)15-13(16-9-14)8-12-7-5-4-6-11(12)3/h4-8,10,13,15H,3H2,1-2H3/b12-8-.
What are the key properties of [(2Z)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(propan-2-ylamino)ethyl] cyanate?
[(2Z)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(propan-2-ylamino)ethyl] cyanate has a molecular weight of 216.28 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-(propan-2-ylamino)ethyl] cyanate is sourced from PubChem (CID 134502654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).