4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile

C17H19N3O2 — CID 10613948

IUPAC4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
SMILESC[C@@H](Nc1c(Nc2ccc(C#N)cc2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C17H19N3O2/c1-10(17(2,3)4)19-13-14(16(22)15(13)21)20-12-7-5-11(9-18)6-8-12/h5-8,10,19-20H,1-4H3/t10-/m1/s1
InChIKeyPYZDYQCMKXINHZ-SNVBAGLBSA-N
MW297.36 g/mol
LogP2.74
Rot. Bonds4

About 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile

4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile (PubChem CID 10613948) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
PubChem CID10613948
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
SMILESC[C@@H](Nc1c(Nc2ccc(C#N)cc2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C17H19N3O2/c1-10(17(2,3)4)19-13-14(16(22)15(13)21)20-12-7-5-11(9-18)6-8-12/h5-8,10,19-20H,1-4H3/t10-/m1/s1
InChIKeyPYZDYQCMKXINHZ-SNVBAGLBSA-N
XLogP2.74
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.74
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-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile (CID 10613948) is 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile is C[C@@H](Nc1c(Nc2ccc(C#N)cc2)c(=O)c1=O)C(C)(C)C.
What is the InChIKey of 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
The InChIKey is PYZDYQCMKXINHZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-10(17(2,3)4)19-13-14(16(22)15(13)21)20-12-7-5-11(9-18)6-8-12/h5-8,10,19-20H,1-4H3/t10-/m1/s1.
What are the key properties of 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile has a molecular weight of 297.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile is sourced from PubChem (CID 10613948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).