2-[[bis(prop-2-enyl)amino]methyl]cyclohexane-1,3-dione

C13H19NO2 — CID 67813548

IUPAC2-[[bis(prop-2-enyl)amino]methyl]cyclohexane-1,3-dione
SMILESC=CCN(CC=C)CC1C(=O)CCCC1=O
InChIInChI=1S/C13H19NO2/c1-3-8-14(9-4-2)10-11-12(15)6-5-7-13(11)16/h3-4,11H,1-2,5-10H2
InChIKeyXAYZQWZMFSGDOJ-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.60
Rot. Bonds6

About 2-[[bis(prop-2-enyl)amino]methyl]cyclohexane-1,3-dione

2-[[bis(prop-2-enyl)amino]methyl]cyclohexane-1,3-dione (PubChem CID 67813548) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[[bis(prop-2-enyl)amino]methyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[[bis(prop-2-enyl)amino]methyl]cyclohexane-1,3-dione
PubChem CID67813548
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-[[bis(prop-2-enyl)amino]methyl]cyclohexane-1,3-dione
SMILESC=CCN(CC=C)CC1C(=O)CCCC1=O
InChIInChI=1S/C13H19NO2/c1-3-8-14(9-4-2)10-11-12(15)6-5-7-13(11)16/h3-4,11H,1-2,5-10H2
InChIKeyXAYZQWZMFSGDOJ-UHFFFAOYSA-N
XLogP1.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[bis(prop-2-enyl)amino]methyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[[bis(prop-2-enyl)amino]methyl]cyclohexane-1,3-dione (CID 67813548) is 2-[[bis(prop-2-enyl)amino]methyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[[bis(prop-2-enyl)amino]methyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[[bis(prop-2-enyl)amino]methyl]cyclohexane-1,3-dione is C=CCN(CC=C)CC1C(=O)CCCC1=O.
What is the InChIKey of 2-[[bis(prop-2-enyl)amino]methyl]cyclohexane-1,3-dione?
The InChIKey is XAYZQWZMFSGDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-8-14(9-4-2)10-11-12(15)6-5-7-13(11)16/h3-4,11H,1-2,5-10H2.
What are the key properties of 2-[[bis(prop-2-enyl)amino]methyl]cyclohexane-1,3-dione?
2-[[bis(prop-2-enyl)amino]methyl]cyclohexane-1,3-dione has a molecular weight of 221.30 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(prop-2-enyl)amino]methyl]cyclohexane-1,3-dione is sourced from PubChem (CID 67813548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).