(4-cyanoimino-2-methyl-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)cyanamide

C12H12N4 — CID 14597096

IUPAC(4-cyanoimino-2-methyl-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCC1=C/C(=N\C#N)C(C(C)C)=C/C1=N\C#N
InChIInChI=1S/C12H12N4/c1-8(2)10-5-11(15-6-13)9(3)4-12(10)16-7-14/h4-5,8H,1-3H3/b15-11+,16-12+
InChIKeyZQUJFACHPWBYHD-JOBJLJCHSA-N
MW212.26 g/mol
LogP2.37
Rot. Bonds1

About (4-cyanoimino-2-methyl-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)cyanamide

(4-cyanoimino-2-methyl-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)cyanamide (PubChem CID 14597096) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is (4-cyanoimino-2-methyl-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)cyanamide.

Molecular Properties

Compound Name(4-cyanoimino-2-methyl-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)cyanamide
PubChem CID14597096
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name(4-cyanoimino-2-methyl-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)cyanamide
SMILESCC1=C/C(=N\C#N)C(C(C)C)=C/C1=N\C#N
InChIInChI=1S/C12H12N4/c1-8(2)10-5-11(15-6-13)9(3)4-12(10)16-7-14/h4-5,8H,1-3H3/b15-11+,16-12+
InChIKeyZQUJFACHPWBYHD-JOBJLJCHSA-N
XLogP2.37
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 52.37
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-2,3-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13542863
(5-Tert-butyl-4-cyanoimino-2-ethyl-3-methylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 134986631
(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
(4-Cyanoimino-2,3,5-trimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 13542865
(4-Isocyanoimino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 20820712
[(4Z)-4-isocyanoimino-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]cyanamide
CID 22899921
(4-Cyanoimino-2,5-diethylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 56979397
(4-Cyanoimino-2,5-dipropylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 57097901
(4-Cyanoimino-2-prop-2-enylcyclohexa-2,5-dien-1-ylidene)cyanamide
CID 57224890

Frequently Asked Questions

What is the IUPAC name of (4-cyanoimino-2-methyl-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The IUPAC name of (4-cyanoimino-2-methyl-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)cyanamide (CID 14597096) is (4-cyanoimino-2-methyl-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)cyanamide.
What is the SMILES notation for (4-cyanoimino-2-methyl-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The canonical SMILES for (4-cyanoimino-2-methyl-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)cyanamide is CC1=C/C(=N\C#N)C(C(C)C)=C/C1=N\C#N.
What is the InChIKey of (4-cyanoimino-2-methyl-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)cyanamide?
The InChIKey is ZQUJFACHPWBYHD-JOBJLJCHSA-N. The full InChI is InChI=1S/C12H12N4/c1-8(2)10-5-11(15-6-13)9(3)4-12(10)16-7-14/h4-5,8H,1-3H3/b15-11+,16-12+.
What are the key properties of (4-cyanoimino-2-methyl-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)cyanamide?
(4-cyanoimino-2-methyl-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)cyanamide has a molecular weight of 212.26 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanoimino-2-methyl-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)cyanamide is sourced from PubChem (CID 14597096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).