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

C14H13N3O2 — CID 10587117

IUPAC4-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
SMILESCN(C)c1c(NCc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C14H13N3O2/c1-17(2)12-11(13(18)14(12)19)16-8-10-5-3-9(7-15)4-6-10/h3-6,16H,8H2,1-2H3
InChIKeyDPYHRRYXBRRNSH-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.83
Rot. Bonds4

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

4-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile (PubChem CID 10587117) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
PubChem CID10587117
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name4-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
SMILESCN(C)c1c(NCc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C14H13N3O2/c1-17(2)12-11(13(18)14(12)19)16-8-10-5-3-9(7-15)4-6-10/h3-6,16H,8H2,1-2H3
InChIKeyDPYHRRYXBRRNSH-UHFFFAOYSA-N
XLogP0.83
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.83
H-Bond Donors ≤ 51
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-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile (CID 10587117) is 4-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile is CN(C)c1c(NCc2ccc(C#N)cc2)c(=O)c1=O.
What is the InChIKey of 4-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
The InChIKey is DPYHRRYXBRRNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-17(2)12-11(13(18)14(12)19)16-8-10-5-3-9(7-15)4-6-10/h3-6,16H,8H2,1-2H3.
What are the key properties of 4-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
4-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile has a molecular weight of 255.28 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 10587117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).