4-(3-methyl-2,5-dioxopyrrol-1-yl)benzene-1,2-dicarbonitrile

C13H7N3O2 — CID 114001948

IUPAC4-(3-methyl-2,5-dioxopyrrol-1-yl)benzene-1,2-dicarbonitrile
SMILESCC1=CC(=O)N(c2ccc(C#N)c(C#N)c2)C1=O
InChIInChI=1S/C13H7N3O2/c1-8-4-12(17)16(13(8)18)11-3-2-9(6-14)10(5-11)7-15/h2-5H,1H3
InChIKeyHQPCWCSEHIERCX-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.25
Rot. Bonds1

About 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzene-1,2-dicarbonitrile

4-(3-methyl-2,5-dioxopyrrol-1-yl)benzene-1,2-dicarbonitrile (PubChem CID 114001948) has the molecular formula C13H7N3O2 and a molecular weight of 237.22 g/mol. Its IUPAC name is 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(3-methyl-2,5-dioxopyrrol-1-yl)benzene-1,2-dicarbonitrile
PubChem CID114001948
Molecular FormulaC13H7N3O2
Molecular Weight237.22 g/mol
Exact Mass237.05
IUPAC Name4-(3-methyl-2,5-dioxopyrrol-1-yl)benzene-1,2-dicarbonitrile
SMILESCC1=CC(=O)N(c2ccc(C#N)c(C#N)c2)C1=O
InChIInChI=1S/C13H7N3O2/c1-8-4-12(17)16(13(8)18)11-3-2-9(6-14)10(5-11)7-15/h2-5H,1H3
InChIKeyHQPCWCSEHIERCX-UHFFFAOYSA-N
XLogP1.25
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzene-1,2-dicarbonitrile (CID 114001948) is 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzene-1,2-dicarbonitrile is CC1=CC(=O)N(c2ccc(C#N)c(C#N)c2)C1=O.
What is the InChIKey of 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzene-1,2-dicarbonitrile?
The InChIKey is HQPCWCSEHIERCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O2/c1-8-4-12(17)16(13(8)18)11-3-2-9(6-14)10(5-11)7-15/h2-5H,1H3.
What are the key properties of 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzene-1,2-dicarbonitrile?
4-(3-methyl-2,5-dioxopyrrol-1-yl)benzene-1,2-dicarbonitrile has a molecular weight of 237.22 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2,5-dioxopyrrol-1-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 114001948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).