6-methylidenecyclohexa-2,4-dien-1-imine

C7H6N+ — CID 136670723

IUPAC6-methylidenecyclohexa-2,4-dien-1-imine
SMILES[H]/[C+]=C1\C=CC=C\C1=N/[H]
InChIInChI=1S/C7H6N/c1-6-4-2-3-5-7(6)8/h1-5,8H/q+1/b8-7+
InChIKeyVTMRQQNVPVSZPZ-BQYQJAHWSA-N
MW104.13 g/mol
LogP1.49
Rot. Bonds

About 6-methylidenecyclohexa-2,4-dien-1-imine

6-methylidenecyclohexa-2,4-dien-1-imine (PubChem CID 136670723) has the molecular formula C7H6N+ and a molecular weight of 104.13 g/mol. Its IUPAC name is 6-methylidenecyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name6-methylidenecyclohexa-2,4-dien-1-imine
PubChem CID136670723
Molecular FormulaC7H6N+
Molecular Weight104.13 g/mol
Exact Mass104.05
IUPAC Name6-methylidenecyclohexa-2,4-dien-1-imine
SMILES[H]/[C+]=C1\C=CC=C\C1=N/[H]
InChIInChI=1S/C7H6N/c1-6-4-2-3-5-7(6)8/h1-5,8H/q+1/b8-7+
InChIKeyVTMRQQNVPVSZPZ-BQYQJAHWSA-N
XLogP1.49
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.13
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylidenecyclohexa-2,4-dien-1-imine?
The IUPAC name of 6-methylidenecyclohexa-2,4-dien-1-imine (CID 136670723) is 6-methylidenecyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 6-methylidenecyclohexa-2,4-dien-1-imine?
The canonical SMILES for 6-methylidenecyclohexa-2,4-dien-1-imine is [H]/[C+]=C1\C=CC=C\C1=N/[H].
What is the InChIKey of 6-methylidenecyclohexa-2,4-dien-1-imine?
The InChIKey is VTMRQQNVPVSZPZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H6N/c1-6-4-2-3-5-7(6)8/h1-5,8H/q+1/b8-7+.
What are the key properties of 6-methylidenecyclohexa-2,4-dien-1-imine?
6-methylidenecyclohexa-2,4-dien-1-imine has a molecular weight of 104.13 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidenecyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 136670723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).