3-[2-(dimethylamino)ethylamino]-4-methylcyclobut-3-ene-1,2-dione

C9H14N2O2 — CID 139376642

IUPAC3-[2-(dimethylamino)ethylamino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCc1c(NCCN(C)C)c(=O)c1=O
InChIInChI=1S/C9H14N2O2/c1-6-7(9(13)8(6)12)10-4-5-11(2)3/h10H,4-5H2,1-3H3
InChIKeyNQANCWUOUWEENO-UHFFFAOYSA-N
MW182.22 g/mol
LogP-0.44
Rot. Bonds4

About 3-[2-(dimethylamino)ethylamino]-4-methylcyclobut-3-ene-1,2-dione

3-[2-(dimethylamino)ethylamino]-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 139376642) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylamino]-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethylamino]-4-methylcyclobut-3-ene-1,2-dione
PubChem CID139376642
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-[2-(dimethylamino)ethylamino]-4-methylcyclobut-3-ene-1,2-dione
SMILESCc1c(NCCN(C)C)c(=O)c1=O
InChIInChI=1S/C9H14N2O2/c1-6-7(9(13)8(6)12)10-4-5-11(2)3/h10H,4-5H2,1-3H3
InChIKeyNQANCWUOUWEENO-UHFFFAOYSA-N
XLogP-0.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(dimethylamino)ethylamino]-4-methylcyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethylamino]-4-methylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(dimethylamino)ethylamino]-4-methylcyclobut-3-ene-1,2-dione (CID 139376642) is 3-[2-(dimethylamino)ethylamino]-4-methylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(dimethylamino)ethylamino]-4-methylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(dimethylamino)ethylamino]-4-methylcyclobut-3-ene-1,2-dione is Cc1c(NCCN(C)C)c(=O)c1=O.
What is the InChIKey of 3-[2-(dimethylamino)ethylamino]-4-methylcyclobut-3-ene-1,2-dione?
The InChIKey is NQANCWUOUWEENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6-7(9(13)8(6)12)10-4-5-11(2)3/h10H,4-5H2,1-3H3.
What are the key properties of 3-[2-(dimethylamino)ethylamino]-4-methylcyclobut-3-ene-1,2-dione?
3-[2-(dimethylamino)ethylamino]-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 182.22 g/mol, XLogP of -0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethylamino]-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139376642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).