[[4-(4-diazonioimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-methylcyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide

C14H12N6 — CID 14121606

IUPAC[[4-(4-diazonioimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-methylcyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide
SMILESCC1=CC(=C2C=CC(=N[N+]#N)C(C)=C2)C=CC1=NN=[N-]
InChIInChI=1S/C14H12N6/c1-9-7-11(3-5-13(9)17-19-15)12-4-6-14(18-20-16)10(2)8-12/h3-8H,1-2H3
InChIKeyZFDKNVBYIDMZFC-UHFFFAOYSA-N
MW264.29 g/mol
LogP3.90
Rot. Bonds1

About [[4-(4-diazonioimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-methylcyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide

[[4-(4-diazonioimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-methylcyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide (PubChem CID 14121606) has the molecular formula C14H12N6 and a molecular weight of 264.29 g/mol. Its IUPAC name is [[4-(4-diazonioimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-methylcyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide.

Molecular Properties

Compound Name[[4-(4-diazonioimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-methylcyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide
PubChem CID14121606
Molecular FormulaC14H12N6
Molecular Weight264.29 g/mol
Exact Mass264.11
IUPAC Name[[4-(4-diazonioimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-methylcyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide
SMILESCC1=CC(=C2C=CC(=N[N+]#N)C(C)=C2)C=CC1=NN=[N-]
InChIInChI=1S/C14H12N6/c1-9-7-11(3-5-13(9)17-19-15)12-4-6-14(18-20-16)10(2)8-12/h3-8H,1-2H3
InChIKeyZFDKNVBYIDMZFC-UHFFFAOYSA-N
XLogP3.90
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-(4-diazonioimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-methylcyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide?
The IUPAC name of [[4-(4-diazonioimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-methylcyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide (CID 14121606) is [[4-(4-diazonioimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-methylcyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide.
What is the SMILES notation for [[4-(4-diazonioimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-methylcyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide?
The canonical SMILES for [[4-(4-diazonioimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-methylcyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide is CC1=CC(=C2C=CC(=N[N+]#N)C(C)=C2)C=CC1=NN=[N-].
What is the InChIKey of [[4-(4-diazonioimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-methylcyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide?
The InChIKey is ZFDKNVBYIDMZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6/c1-9-7-11(3-5-13(9)17-19-15)12-4-6-14(18-20-16)10(2)8-12/h3-8H,1-2H3.
What are the key properties of [[4-(4-diazonioimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-methylcyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide?
[[4-(4-diazonioimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-methylcyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide has a molecular weight of 264.29 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(4-diazonioimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-methylcyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide is sourced from PubChem (CID 14121606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).