N'-[(1Z)-1-(3-cyano-6-methylidenecyclohexa-2,4-dien-1-ylidene)ethyl]methanimidamide

C11H11N3 — CID 166968848

IUPACN'-[(1Z)-1-(3-cyano-6-methylidenecyclohexa-2,4-dien-1-ylidene)ethyl]methanimidamide
SMILESC=c1ccc(C#N)c/c1=C(C)/N=C/N
InChIInChI=1S/C11H11N3/c1-8-3-4-10(6-12)5-11(8)9(2)14-7-13/h3-5,7H,1H2,2H3,(H2,13,14)/b11-9-
InChIKeyPWQITSCTZIZGQY-LUAWRHEFSA-N
MW185.23 g/mol
LogP0.08
Rot. Bonds1

About N'-[(1Z)-1-(3-cyano-6-methylidenecyclohexa-2,4-dien-1-ylidene)ethyl]methanimidamide

N'-[(1Z)-1-(3-cyano-6-methylidenecyclohexa-2,4-dien-1-ylidene)ethyl]methanimidamide (PubChem CID 166968848) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is N'-[(1Z)-1-(3-cyano-6-methylidenecyclohexa-2,4-dien-1-ylidene)ethyl]methanimidamide.

Molecular Properties

Compound NameN'-[(1Z)-1-(3-cyano-6-methylidenecyclohexa-2,4-dien-1-ylidene)ethyl]methanimidamide
PubChem CID166968848
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC NameN'-[(1Z)-1-(3-cyano-6-methylidenecyclohexa-2,4-dien-1-ylidene)ethyl]methanimidamide
SMILESC=c1ccc(C#N)c/c1=C(C)/N=C/N
InChIInChI=1S/C11H11N3/c1-8-3-4-10(6-12)5-11(8)9(2)14-7-13/h3-5,7H,1H2,2H3,(H2,13,14)/b11-9-
InChIKeyPWQITSCTZIZGQY-LUAWRHEFSA-N
XLogP0.08
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1Z)-1-(3-cyano-6-methylidenecyclohexa-2,4-dien-1-ylidene)ethyl]methanimidamide?
The IUPAC name of N'-[(1Z)-1-(3-cyano-6-methylidenecyclohexa-2,4-dien-1-ylidene)ethyl]methanimidamide (CID 166968848) is N'-[(1Z)-1-(3-cyano-6-methylidenecyclohexa-2,4-dien-1-ylidene)ethyl]methanimidamide.
What is the SMILES notation for N'-[(1Z)-1-(3-cyano-6-methylidenecyclohexa-2,4-dien-1-ylidene)ethyl]methanimidamide?
The canonical SMILES for N'-[(1Z)-1-(3-cyano-6-methylidenecyclohexa-2,4-dien-1-ylidene)ethyl]methanimidamide is C=c1ccc(C#N)c/c1=C(C)/N=C/N.
What is the InChIKey of N'-[(1Z)-1-(3-cyano-6-methylidenecyclohexa-2,4-dien-1-ylidene)ethyl]methanimidamide?
The InChIKey is PWQITSCTZIZGQY-LUAWRHEFSA-N. The full InChI is InChI=1S/C11H11N3/c1-8-3-4-10(6-12)5-11(8)9(2)14-7-13/h3-5,7H,1H2,2H3,(H2,13,14)/b11-9-.
What are the key properties of N'-[(1Z)-1-(3-cyano-6-methylidenecyclohexa-2,4-dien-1-ylidene)ethyl]methanimidamide?
N'-[(1Z)-1-(3-cyano-6-methylidenecyclohexa-2,4-dien-1-ylidene)ethyl]methanimidamide has a molecular weight of 185.23 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z)-1-(3-cyano-6-methylidenecyclohexa-2,4-dien-1-ylidene)ethyl]methanimidamide is sourced from PubChem (CID 166968848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).