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

C16H17N3O2 — CID 10589041

IUPAC4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
SMILESCC(C)(C)Nc1c(NCc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C16H17N3O2/c1-16(2,3)19-13-12(14(20)15(13)21)18-9-11-6-4-10(8-17)5-7-11/h4-7,18-19H,9H2,1-3H3
InChIKeyHNCZLFYLNISPOJ-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.98
Rot. Bonds4

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

4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile (PubChem CID 10589041) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
PubChem CID10589041
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
SMILESCC(C)(C)Nc1c(NCc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C16H17N3O2/c1-16(2,3)19-13-12(14(20)15(13)21)18-9-11-6-4-10(8-17)5-7-11/h4-7,18-19H,9H2,1-3H3
InChIKeyHNCZLFYLNISPOJ-UHFFFAOYSA-N
XLogP1.98
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.98
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-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile (CID 10589041) is 4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile is CC(C)(C)Nc1c(NCc2ccc(C#N)cc2)c(=O)c1=O.
What is the InChIKey of 4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
The InChIKey is HNCZLFYLNISPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-16(2,3)19-13-12(14(20)15(13)21)18-9-11-6-4-10(8-17)5-7-11/h4-7,18-19H,9H2,1-3H3.
What are the key properties of 4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile has a molecular weight of 283.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 10589041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).