4-(4-methylidenepiperidin-1-yl)cyclohexa-3,5-diene-1,2-diimine

C12H15N3 — CID 142838712

IUPAC4-(4-methylidenepiperidin-1-yl)cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC(N2CCC(=C)CC2)=C\C1=N/[H]
InChIInChI=1S/C12H15N3/c1-9-4-6-15(7-5-9)10-2-3-11(13)12(14)8-10/h2-3,8,13-14H,1,4-7H2/b13-11+,14-12+
InChIKeyJVNHHZVLZDZJJH-PHEQNACWSA-N
MW201.27 g/mol
LogP2.13
Rot. Bonds1

About 4-(4-methylidenepiperidin-1-yl)cyclohexa-3,5-diene-1,2-diimine

4-(4-methylidenepiperidin-1-yl)cyclohexa-3,5-diene-1,2-diimine (PubChem CID 142838712) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-(4-methylidenepiperidin-1-yl)cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name4-(4-methylidenepiperidin-1-yl)cyclohexa-3,5-diene-1,2-diimine
PubChem CID142838712
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name4-(4-methylidenepiperidin-1-yl)cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC(N2CCC(=C)CC2)=C\C1=N/[H]
InChIInChI=1S/C12H15N3/c1-9-4-6-15(7-5-9)10-2-3-11(13)12(14)8-10/h2-3,8,13-14H,1,4-7H2/b13-11+,14-12+
InChIKeyJVNHHZVLZDZJJH-PHEQNACWSA-N
XLogP2.13
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.13
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Hexahydroindolo[2,3-a]quinolizine
CID 18963250
8-Fluoro-2-methyl-1,3,4,7-tetrahydropyrido[4,3-b]indole
CID 67312164
[3-(4-Fluorocyclohexa-1,5-dien-1-yl)imino-1-methylpiperidin-2-ylidene]methanamine
CID 173753363
1,6-Dihydrobenzo[a]quinolizin-2-imine
CID 91293056
2,3,4,9-tetrahydro-1H-pyrido[4,3-b]indole
CID 15887273
2,3,4,5-tetrahydro-1H-pyrido[3,4-b]indole
CID 22018480
2,3,4,9-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 22917775
1,11-Diazatetracyclo[13.2.2.04,12.05,10]nonadeca-2,4,6,8,10,12,14-heptaene
CID 54020179
1-Azatricyclo[7.3.1.05,13]trideca-4,7,9(13),10-tetraen-3-imine
CID 57191331
3,4-Dihydroquinolizin-2-imine
CID 57212041
2,10-Diazatetracyclo[11.2.2.02,12.04,9]heptadeca-1(15),3,5,7,9,11,13-heptaene
CID 90718109
2,3-Dimethylidene-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 91024706

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylidenepiperidin-1-yl)cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 4-(4-methylidenepiperidin-1-yl)cyclohexa-3,5-diene-1,2-diimine (CID 142838712) is 4-(4-methylidenepiperidin-1-yl)cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 4-(4-methylidenepiperidin-1-yl)cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 4-(4-methylidenepiperidin-1-yl)cyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C=CC(N2CCC(=C)CC2)=C\C1=N/[H].
What is the InChIKey of 4-(4-methylidenepiperidin-1-yl)cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is JVNHHZVLZDZJJH-PHEQNACWSA-N. The full InChI is InChI=1S/C12H15N3/c1-9-4-6-15(7-5-9)10-2-3-11(13)12(14)8-10/h2-3,8,13-14H,1,4-7H2/b13-11+,14-12+.
What are the key properties of 4-(4-methylidenepiperidin-1-yl)cyclohexa-3,5-diene-1,2-diimine?
4-(4-methylidenepiperidin-1-yl)cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 201.27 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylidenepiperidin-1-yl)cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 142838712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).