[4-cyanoimino-2,5-dideuterio-3-methyl-6-(trideuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide

C10H8N4 — CID 10012718

IUPAC[4-cyanoimino-2,5-dideuterio-3-methyl-6-(trideuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
SMILES[2H]C1=C(C([2H])([2H])[2H])/C(=N/C#N)C([2H])=C(C)/C1=N\C#N
InChIInChI=1S/C10H8N4/c1-7-3-10(14-6-12)8(2)4-9(7)13-5-11/h3-4H,1-2H3/b13-9-,14-10+/i1D3,3D,4D/b13-9+,14-10-
InChIKeyGJCNOUWCQVLIEI-OTHMJADJSA-N
MW189.23 g/mol
LogP1.74
Rot. Bonds1

About [4-cyanoimino-2,5-dideuterio-3-methyl-6-(trideuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide

[4-cyanoimino-2,5-dideuterio-3-methyl-6-(trideuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 10012718) has the molecular formula C10H8N4 and a molecular weight of 189.23 g/mol. Its IUPAC name is [4-cyanoimino-2,5-dideuterio-3-methyl-6-(trideuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[4-cyanoimino-2,5-dideuterio-3-methyl-6-(trideuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
PubChem CID10012718
Molecular FormulaC10H8N4
Molecular Weight189.23 g/mol
Exact Mass189.11
IUPAC Name[4-cyanoimino-2,5-dideuterio-3-methyl-6-(trideuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
SMILES[2H]C1=C(C([2H])([2H])[2H])/C(=N/C#N)C([2H])=C(C)/C1=N\C#N
InChIInChI=1S/C10H8N4/c1-7-3-10(14-6-12)8(2)4-9(7)13-5-11/h3-4H,1-2H3/b13-9-,14-10+/i1D3,3D,4D/b13-9+,14-10-
InChIKeyGJCNOUWCQVLIEI-OTHMJADJSA-N
XLogP1.74
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [4-cyanoimino-2,5-dideuterio-3-methyl-6-(trideuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
The IUPAC name of [4-cyanoimino-2,5-dideuterio-3-methyl-6-(trideuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide (CID 10012718) is [4-cyanoimino-2,5-dideuterio-3-methyl-6-(trideuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide.
What is the SMILES notation for [4-cyanoimino-2,5-dideuterio-3-methyl-6-(trideuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
The canonical SMILES for [4-cyanoimino-2,5-dideuterio-3-methyl-6-(trideuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide is [2H]C1=C(C([2H])([2H])[2H])/C(=N/C#N)C([2H])=C(C)/C1=N\C#N.
What is the InChIKey of [4-cyanoimino-2,5-dideuterio-3-methyl-6-(trideuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
The InChIKey is GJCNOUWCQVLIEI-OTHMJADJSA-N. The full InChI is InChI=1S/C10H8N4/c1-7-3-10(14-6-12)8(2)4-9(7)13-5-11/h3-4H,1-2H3/b13-9-,14-10+/i1D3,3D,4D/b13-9+,14-10-.
What are the key properties of [4-cyanoimino-2,5-dideuterio-3-methyl-6-(trideuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
[4-cyanoimino-2,5-dideuterio-3-methyl-6-(trideuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 189.23 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyanoimino-2,5-dideuterio-3-methyl-6-(trideuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 10012718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).