6-[(6-iminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-imine

C13H14N2 — CID 141049799

IUPAC6-[(6-iminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC=CC1CC1C=CC=C/C1=N\[H]
InChIInChI=1S/C13H14N2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,10-11,14-15H,9H2/b14-12+,15-13+
InChIKeyDHHPVTSXTBUDHF-QUMQEAAQSA-N
MW198.27 g/mol
LogP2.90
Rot. Bonds2

About 6-[(6-iminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-imine

6-[(6-iminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-imine (PubChem CID 141049799) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 6-[(6-iminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name6-[(6-iminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-imine
PubChem CID141049799
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name6-[(6-iminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC=CC1CC1C=CC=C/C1=N\[H]
InChIInChI=1S/C13H14N2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,10-11,14-15H,9H2/b14-12+,15-13+
InChIKeyDHHPVTSXTBUDHF-QUMQEAAQSA-N
XLogP2.90
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-iminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-imine?
The IUPAC name of 6-[(6-iminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-imine (CID 141049799) is 6-[(6-iminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 6-[(6-iminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-imine?
The canonical SMILES for 6-[(6-iminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-imine is [H]/N=C1\C=CC=CC1CC1C=CC=C/C1=N\[H].
What is the InChIKey of 6-[(6-iminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-imine?
The InChIKey is DHHPVTSXTBUDHF-QUMQEAAQSA-N. The full InChI is InChI=1S/C13H14N2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,10-11,14-15H,9H2/b14-12+,15-13+.
What are the key properties of 6-[(6-iminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-imine?
6-[(6-iminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-imine has a molecular weight of 198.27 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-iminocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 141049799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).