4-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]benzonitrile

C16H17N3O2 — CID 10708119

IUPAC4-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]benzonitrile
SMILESCCC(CC)Nc1c(Nc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C16H17N3O2/c1-3-11(4-2)18-13-14(16(21)15(13)20)19-12-7-5-10(9-17)6-8-12/h5-8,11,18-19H,3-4H2,1-2H3
InChIKeyATRRFTIXIOUHKJ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.50
Rot. Bonds6

About 4-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]benzonitrile

4-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]benzonitrile (PubChem CID 10708119) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]benzonitrile
PubChem CID10708119
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]benzonitrile
SMILESCCC(CC)Nc1c(Nc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C16H17N3O2/c1-3-11(4-2)18-13-14(16(21)15(13)20)19-12-7-5-10(9-17)6-8-12/h5-8,11,18-19H,3-4H2,1-2H3
InChIKeyATRRFTIXIOUHKJ-UHFFFAOYSA-N
XLogP2.50
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.50
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-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]benzonitrile?
The IUPAC name of 4-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]benzonitrile (CID 10708119) is 4-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]benzonitrile?
The canonical SMILES for 4-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]benzonitrile is CCC(CC)Nc1c(Nc2ccc(C#N)cc2)c(=O)c1=O.
What is the InChIKey of 4-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]benzonitrile?
The InChIKey is ATRRFTIXIOUHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-3-11(4-2)18-13-14(16(21)15(13)20)19-12-7-5-10(9-17)6-8-12/h5-8,11,18-19H,3-4H2,1-2H3.
What are the key properties of 4-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]benzonitrile?
4-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]benzonitrile has a molecular weight of 283.33 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]benzonitrile is sourced from PubChem (CID 10708119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).