4-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile

C13H11N3O2 — CID 10633840

IUPAC4-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
SMILESCNc1c(NCc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C13H11N3O2/c1-15-10-11(13(18)12(10)17)16-7-9-4-2-8(6-14)3-5-9/h2-5,15-16H,7H2,1H3
InChIKeyFVPNIEYFKGUWPP-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.81
Rot. Bonds4

About 4-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile

4-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile (PubChem CID 10633840) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 4-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
PubChem CID10633840
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name4-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
SMILESCNc1c(NCc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C13H11N3O2/c1-15-10-11(13(18)12(10)17)16-7-9-4-2-8(6-14)3-5-9/h2-5,15-16H,7H2,1H3
InChIKeyFVPNIEYFKGUWPP-UHFFFAOYSA-N
XLogP0.81
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile (CID 10633840) is 4-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile is CNc1c(NCc2ccc(C#N)cc2)c(=O)c1=O.
What is the InChIKey of 4-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
The InChIKey is FVPNIEYFKGUWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-15-10-11(13(18)12(10)17)16-7-9-4-2-8(6-14)3-5-9/h2-5,15-16H,7H2,1H3.
What are the key properties of 4-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
4-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile has a molecular weight of 241.25 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 10633840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).