[4-cyanoimino-2,6-bis(deuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide

C10H8N4 — CID 101240321

IUPAC[4-cyanoimino-2,6-bis(deuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
SMILES[2H]CC1=CC(=NC#N)C=C(C[2H])C1=NC#N
InChIInChI=1S/C10H8N4/c1-7-3-9(13-5-11)4-8(2)10(7)14-6-12/h3-4H,1-2H3/b13-9-,14-10+/i1D,2D
InChIKeyGXWQDULYNYQQAF-MVTRBVPISA-N
MW186.21 g/mol
LogP1.74
Rot. Bonds2

About [4-cyanoimino-2,6-bis(deuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide

[4-cyanoimino-2,6-bis(deuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 101240321) has the molecular formula C10H8N4 and a molecular weight of 186.21 g/mol. Its IUPAC name is [4-cyanoimino-2,6-bis(deuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[4-cyanoimino-2,6-bis(deuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
PubChem CID101240321
Molecular FormulaC10H8N4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name[4-cyanoimino-2,6-bis(deuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
SMILES[2H]CC1=CC(=NC#N)C=C(C[2H])C1=NC#N
InChIInChI=1S/C10H8N4/c1-7-3-9(13-5-11)4-8(2)10(7)14-6-12/h3-4H,1-2H3/b13-9-,14-10+/i1D,2D
InChIKeyGXWQDULYNYQQAF-MVTRBVPISA-N
XLogP1.74
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
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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Related Compounds

2,5-Dimethyl-2,5-cyclohexadiene-1,4-diylidenebiscyanamide
CID 4640615
[4-Cyanoimino-2-methyl-5-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
CID 640486
(4-Cyanoimino-5-fluoro-2,3-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134936496
(4-Cyanoimino-2,3-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13542863
(4-Cyanoimino-2,3-diethyl-5,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134936879
(2-Chloro-4-cyanoimino-3-ethyl-6-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134937996
(5-Tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134986631
[4-Cyanoimino-2,5-bis(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide
CID 10704130
(4-Cyanoimino-2,3,5,6-tetramethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13329895
(2,5-Ditert-butyl-4-cyanoiminocyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13329896
(4-Cyanoimino-2-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13542862
(4-Cyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13542864

Frequently Asked Questions

What is the IUPAC name of [4-cyanoimino-2,6-bis(deuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
The IUPAC name of [4-cyanoimino-2,6-bis(deuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide (CID 101240321) is [4-cyanoimino-2,6-bis(deuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide.
What is the SMILES notation for [4-cyanoimino-2,6-bis(deuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
The canonical SMILES for [4-cyanoimino-2,6-bis(deuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide is [2H]CC1=CC(=NC#N)C=C(C[2H])C1=NC#N.
What is the InChIKey of [4-cyanoimino-2,6-bis(deuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
The InChIKey is GXWQDULYNYQQAF-MVTRBVPISA-N. The full InChI is InChI=1S/C10H8N4/c1-7-3-9(13-5-11)4-8(2)10(7)14-6-12/h3-4H,1-2H3/b13-9-,14-10+/i1D,2D.
What are the key properties of [4-cyanoimino-2,6-bis(deuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide?
[4-cyanoimino-2,6-bis(deuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 186.21 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyanoimino-2,6-bis(deuteriomethyl)cyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 101240321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).