3-[(4-ethylpiperazin-4-ium-1-yl)methylidene]chromene-2,4-dione

C16H19N2O3+ — CID 3631306

IUPAC3-[(4-ethylpiperazin-4-ium-1-yl)methylidene]chromene-2,4-dione
SMILESCC[NH+]1CCN(C=C2C(=O)Oc3ccccc3C2=O)CC1
InChIInChI=1S/C16H18N2O3/c1-2-17-7-9-18(10-8-17)11-13-15(19)12-5-3-4-6-14(12)21-16(13)20/h3-6,11H,2,7-10H2,1H3/p+1
InChIKeyFKSKYRKQMUOVRY-UHFFFAOYSA-O
MW287.34 g/mol
LogP-0.11
Rot. Bonds2

About 3-[(4-ethylpiperazin-4-ium-1-yl)methylidene]chromene-2,4-dione

3-[(4-ethylpiperazin-4-ium-1-yl)methylidene]chromene-2,4-dione (PubChem CID 3631306) has the molecular formula C16H19N2O3+ and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[(4-ethylpiperazin-4-ium-1-yl)methylidene]chromene-2,4-dione.

Molecular Properties

Compound Name3-[(4-ethylpiperazin-4-ium-1-yl)methylidene]chromene-2,4-dione
PubChem CID3631306
Molecular FormulaC16H19N2O3+
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name3-[(4-ethylpiperazin-4-ium-1-yl)methylidene]chromene-2,4-dione
SMILESCC[NH+]1CCN(C=C2C(=O)Oc3ccccc3C2=O)CC1
InChIInChI=1S/C16H18N2O3/c1-2-17-7-9-18(10-8-17)11-13-15(19)12-5-3-4-6-14(12)21-16(13)20/h3-6,11H,2,7-10H2,1H3/p+1
InChIKeyFKSKYRKQMUOVRY-UHFFFAOYSA-O
XLogP-0.11
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylpiperazin-4-ium-1-yl)methylidene]chromene-2,4-dione?
The IUPAC name of 3-[(4-ethylpiperazin-4-ium-1-yl)methylidene]chromene-2,4-dione (CID 3631306) is 3-[(4-ethylpiperazin-4-ium-1-yl)methylidene]chromene-2,4-dione.
What is the SMILES notation for 3-[(4-ethylpiperazin-4-ium-1-yl)methylidene]chromene-2,4-dione?
The canonical SMILES for 3-[(4-ethylpiperazin-4-ium-1-yl)methylidene]chromene-2,4-dione is CC[NH+]1CCN(C=C2C(=O)Oc3ccccc3C2=O)CC1.
What is the InChIKey of 3-[(4-ethylpiperazin-4-ium-1-yl)methylidene]chromene-2,4-dione?
The InChIKey is FKSKYRKQMUOVRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N2O3/c1-2-17-7-9-18(10-8-17)11-13-15(19)12-5-3-4-6-14(12)21-16(13)20/h3-6,11H,2,7-10H2,1H3/p+1.
What are the key properties of 3-[(4-ethylpiperazin-4-ium-1-yl)methylidene]chromene-2,4-dione?
3-[(4-ethylpiperazin-4-ium-1-yl)methylidene]chromene-2,4-dione has a molecular weight of 287.34 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylpiperazin-4-ium-1-yl)methylidene]chromene-2,4-dione is sourced from PubChem (CID 3631306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).