4-[[2-(3-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile

C16H17N3O2 — CID 10612971

IUPAC4-[[2-(3-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
SMILESCC(C)C(C)Nc1c(Nc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C16H17N3O2/c1-9(2)10(3)18-13-14(16(21)15(13)20)19-12-6-4-11(8-17)5-7-12/h4-7,9-10,18-19H,1-3H3
InChIKeyPGIMZWPQCRNBKA-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.35
Rot. Bonds5

About 4-[[2-(3-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile

4-[[2-(3-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile (PubChem CID 10612971) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[[2-(3-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-(3-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
PubChem CID10612971
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-[[2-(3-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
SMILESCC(C)C(C)Nc1c(Nc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C16H17N3O2/c1-9(2)10(3)18-13-14(16(21)15(13)20)19-12-6-4-11(8-17)5-7-12/h4-7,9-10,18-19H,1-3H3
InChIKeyPGIMZWPQCRNBKA-UHFFFAOYSA-N
XLogP2.35
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.35
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-(3-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-(3-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile (CID 10612971) is 4-[[2-(3-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-(3-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-(3-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile is CC(C)C(C)Nc1c(Nc2ccc(C#N)cc2)c(=O)c1=O.
What is the InChIKey of 4-[[2-(3-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
The InChIKey is PGIMZWPQCRNBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-9(2)10(3)18-13-14(16(21)15(13)20)19-12-6-4-11(8-17)5-7-12/h4-7,9-10,18-19H,1-3H3.
What are the key properties of 4-[[2-(3-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
4-[[2-(3-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile has a molecular weight of 283.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile is sourced from PubChem (CID 10612971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).