cyclohexa-1,5-dien-1-amine;cyclohexa-3,5-diene-1,2-diimine

C12H15N3 — CID 143547687

IUPACcyclohexa-1,5-dien-1-amine;cyclohexa-3,5-diene-1,2-diimine
SMILESNC1=CCCC=C1.[H]/N=C1\C=CC=C\C1=N/[H]
InChIInChI=1S/C6H6N2.C6H9N/c7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6/h1-4,7-8H;2,4-5H,1,3,7H2/b7-5+,8-6+;
InChIKeyGMLQNQDQNSRDDI-PUFOULASSA-N
MW201.27 g/mol
LogP2.33
Rot. Bonds

About cyclohexa-1,5-dien-1-amine;cyclohexa-3,5-diene-1,2-diimine

cyclohexa-1,5-dien-1-amine;cyclohexa-3,5-diene-1,2-diimine (PubChem CID 143547687) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-amine;cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-amine;cyclohexa-3,5-diene-1,2-diimine
PubChem CID143547687
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Namecyclohexa-1,5-dien-1-amine;cyclohexa-3,5-diene-1,2-diimine
SMILESNC1=CCCC=C1.[H]/N=C1\C=CC=C\C1=N/[H]
InChIInChI=1S/C6H6N2.C6H9N/c7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6/h1-4,7-8H;2,4-5H,1,3,7H2/b7-5+,8-6+;
InChIKeyGMLQNQDQNSRDDI-PUFOULASSA-N
XLogP2.33
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-amine;cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of cyclohexa-1,5-dien-1-amine;cyclohexa-3,5-diene-1,2-diimine (CID 143547687) is cyclohexa-1,5-dien-1-amine;cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for cyclohexa-1,5-dien-1-amine;cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for cyclohexa-1,5-dien-1-amine;cyclohexa-3,5-diene-1,2-diimine is NC1=CCCC=C1.[H]/N=C1\C=CC=C\C1=N/[H].
What is the InChIKey of cyclohexa-1,5-dien-1-amine;cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is GMLQNQDQNSRDDI-PUFOULASSA-N. The full InChI is InChI=1S/C6H6N2.C6H9N/c7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6/h1-4,7-8H;2,4-5H,1,3,7H2/b7-5+,8-6+;.
What are the key properties of cyclohexa-1,5-dien-1-amine;cyclohexa-3,5-diene-1,2-diimine?
cyclohexa-1,5-dien-1-amine;cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 201.27 g/mol, XLogP of 2.33, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-amine;cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 143547687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).