5-cyclohexa-2,4-dien-1-yl-1-methylpyrrolidin-2-imine

C11H16N2 — CID 177027076

IUPAC5-cyclohexa-2,4-dien-1-yl-1-methylpyrrolidin-2-imine
SMILES[H]/N=C1\CCC(C2C=CC=CC2)N1C
InChIInChI=1S/C11H16N2/c1-13-10(7-8-11(13)12)9-5-3-2-4-6-9/h2-5,9-10,12H,6-8H2,1H3/b12-11+
InChIKeyDUQNGTLIRKBIDU-VAWYXSNFSA-N
MW176.26 g/mol
LogP2.19
Rot. Bonds1

About 5-cyclohexa-2,4-dien-1-yl-1-methylpyrrolidin-2-imine

5-cyclohexa-2,4-dien-1-yl-1-methylpyrrolidin-2-imine (PubChem CID 177027076) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 5-cyclohexa-2,4-dien-1-yl-1-methylpyrrolidin-2-imine.

Molecular Properties

Compound Name5-cyclohexa-2,4-dien-1-yl-1-methylpyrrolidin-2-imine
PubChem CID177027076
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name5-cyclohexa-2,4-dien-1-yl-1-methylpyrrolidin-2-imine
SMILES[H]/N=C1\CCC(C2C=CC=CC2)N1C
InChIInChI=1S/C11H16N2/c1-13-10(7-8-11(13)12)9-5-3-2-4-6-9/h2-5,9-10,12H,6-8H2,1H3/b12-11+
InChIKeyDUQNGTLIRKBIDU-VAWYXSNFSA-N
XLogP2.19
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-cyclohexa-2,4-dien-1-yl-1-methylpyrrolidin-2-imine?
The IUPAC name of 5-cyclohexa-2,4-dien-1-yl-1-methylpyrrolidin-2-imine (CID 177027076) is 5-cyclohexa-2,4-dien-1-yl-1-methylpyrrolidin-2-imine.
What is the SMILES notation for 5-cyclohexa-2,4-dien-1-yl-1-methylpyrrolidin-2-imine?
The canonical SMILES for 5-cyclohexa-2,4-dien-1-yl-1-methylpyrrolidin-2-imine is [H]/N=C1\CCC(C2C=CC=CC2)N1C.
What is the InChIKey of 5-cyclohexa-2,4-dien-1-yl-1-methylpyrrolidin-2-imine?
The InChIKey is DUQNGTLIRKBIDU-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H16N2/c1-13-10(7-8-11(13)12)9-5-3-2-4-6-9/h2-5,9-10,12H,6-8H2,1H3/b12-11+.
What are the key properties of 5-cyclohexa-2,4-dien-1-yl-1-methylpyrrolidin-2-imine?
5-cyclohexa-2,4-dien-1-yl-1-methylpyrrolidin-2-imine has a molecular weight of 176.26 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-2,4-dien-1-yl-1-methylpyrrolidin-2-imine is sourced from PubChem (CID 177027076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).