3-(methylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C10H9N3O2 — CID 167304090

IUPAC3-(methylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C10H9N3O2/c1-11-7-8(10(15)9(7)14)13-6-2-4-12-5-3-6/h2-5,11H,1H3,(H,12,13)
InChIKeyMSCZWSANLRGJKA-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.46
Rot. Bonds3

About 3-(methylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-(methylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 167304090) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-(methylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(methylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID167304090
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name3-(methylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C10H9N3O2/c1-11-7-8(10(15)9(7)14)13-6-2-4-12-5-3-6/h2-5,11H,1H3,(H,12,13)
InChIKeyMSCZWSANLRGJKA-UHFFFAOYSA-N
XLogP0.46
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-Pyridin-4-ylacetamide
CID 21288
3-(((1R)-1-phenylethyl)amino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 15295578
4-(Methylamino)pyridine
CID 123098
4-(2,2,2-Trimethylacetamido)pyridine
CID 427059
2-cyano-N-(pyridin-4-yl)acetamide
CID 2806410
3-oxo-N-pyridin-4-yldodecanamide
CID 118730971
3-(3,3-Dimethylbutan-2-ylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 9881974
3-(Tert-butylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 10490577
3-(3,3-Dimethylbutan-2-ylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 10564182
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 10612310
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 10635986
3-(Tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 15473468

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(methylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 167304090) is 3-(methylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(methylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(methylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is CNc1c(Nc2ccncc2)c(=O)c1=O.
What is the InChIKey of 3-(methylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is MSCZWSANLRGJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-11-7-8(10(15)9(7)14)13-6-2-4-12-5-3-6/h2-5,11H,1H3,(H,12,13).
What are the key properties of 3-(methylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-(methylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 203.20 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 167304090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).