[2-[2-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide

C18H10N8 — CID 10688377

IUPAC[2-[2-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1\C=C/C(=N\C#N)C(CCC2=C/C(=N/C#N)C=C/C2=N\C#N)=C1
InChIInChI=1S/C18H10N8/c19-9-23-15-3-5-17(25-11-21)13(7-15)1-2-14-8-16(24-10-20)4-6-18(14)26-12-22/h3-8H,1-2H2/b23-15+,24-16+,25-17+,26-18+
InChIKeyVHZFICMZCRHNSN-BDVUCFRDSA-N
MW338.33 g/mol
LogP2.45
Rot. Bonds3

About [2-[2-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide

[2-[2-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 10688377) has the molecular formula C18H10N8 and a molecular weight of 338.33 g/mol. Its IUPAC name is [2-[2-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[2-[2-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
PubChem CID10688377
Molecular FormulaC18H10N8
Molecular Weight338.33 g/mol
Exact Mass338.10
IUPAC Name[2-[2-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1\C=C/C(=N\C#N)C(CCC2=C/C(=N/C#N)C=C/C2=N\C#N)=C1
InChIInChI=1S/C18H10N8/c19-9-23-15-3-5-17(25-11-21)13(7-15)1-2-14-8-16(24-10-20)4-6-18(14)26-12-22/h3-8H,1-2H2/b23-15+,24-16+,25-17+,26-18+
InChIKeyVHZFICMZCRHNSN-BDVUCFRDSA-N
XLogP2.45
TPSA144.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The IUPAC name of [2-[2-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide (CID 10688377) is [2-[2-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide.
What is the SMILES notation for [2-[2-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The canonical SMILES for [2-[2-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide is N#C/N=C1\C=C/C(=N\C#N)C(CCC2=C/C(=N/C#N)C=C/C2=N\C#N)=C1.
What is the InChIKey of [2-[2-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The InChIKey is VHZFICMZCRHNSN-BDVUCFRDSA-N. The full InChI is InChI=1S/C18H10N8/c19-9-23-15-3-5-17(25-11-21)13(7-15)1-2-14-8-16(24-10-20)4-6-18(14)26-12-22/h3-8H,1-2H2/b23-15+,24-16+,25-17+,26-18+.
What are the key properties of [2-[2-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
[2-[2-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 338.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 10688377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).