4-cyclohexa-1,5-dien-1-yl-N-methylpyrrolidine-3-carboxamide

C12H18N2O — CID 90989458

IUPAC4-cyclohexa-1,5-dien-1-yl-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1CNCC1C1=CCCC=C1
InChIInChI=1S/C12H18N2O/c1-13-12(15)11-8-14-7-10(11)9-5-3-2-4-6-9/h3,5-6,10-11,14H,2,4,7-8H2,1H3,(H,13,15)
InChIKeyIJWOACOHHRSGGZ-UHFFFAOYSA-N
MW206.29 g/mol
LogP0.84
Rot. Bonds2

About 4-cyclohexa-1,5-dien-1-yl-N-methylpyrrolidine-3-carboxamide

4-cyclohexa-1,5-dien-1-yl-N-methylpyrrolidine-3-carboxamide (PubChem CID 90989458) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-N-methylpyrrolidine-3-carboxamide
PubChem CID90989458
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name4-cyclohexa-1,5-dien-1-yl-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1CNCC1C1=CCCC=C1
InChIInChI=1S/C12H18N2O/c1-13-12(15)11-8-14-7-10(11)9-5-3-2-4-6-9/h3,5-6,10-11,14H,2,4,7-8H2,1H3,(H,13,15)
InChIKeyIJWOACOHHRSGGZ-UHFFFAOYSA-N
XLogP0.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-N-methylpyrrolidine-3-carboxamide (CID 90989458) is 4-cyclohexa-1,5-dien-1-yl-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-N-methylpyrrolidine-3-carboxamide is CNC(=O)C1CNCC1C1=CCCC=C1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-N-methylpyrrolidine-3-carboxamide?
The InChIKey is IJWOACOHHRSGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-13-12(15)11-8-14-7-10(11)9-5-3-2-4-6-9/h3,5-6,10-11,14H,2,4,7-8H2,1H3,(H,13,15).
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-N-methylpyrrolidine-3-carboxamide?
4-cyclohexa-1,5-dien-1-yl-N-methylpyrrolidine-3-carboxamide has a molecular weight of 206.29 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 90989458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).