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

C17H19N3O2 — CID 10780342

IUPAC4-[[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile
SMILESCCC(CC)Nc1c(NCc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C17H19N3O2/c1-3-13(4-2)20-15-14(16(21)17(15)22)19-10-12-7-5-11(9-18)6-8-12/h5-8,13,19-20H,3-4,10H2,1-2H3
InChIKeyMWWXZIVHVLLHJQ-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.37
Rot. Bonds7

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

4-[[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile (PubChem CID 10780342) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile
PubChem CID10780342
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name4-[[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile
SMILESCCC(CC)Nc1c(NCc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C17H19N3O2/c1-3-13(4-2)20-15-14(16(21)17(15)22)19-10-12-7-5-11(9-18)6-8-12/h5-8,13,19-20H,3-4,10H2,1-2H3
InChIKeyMWWXZIVHVLLHJQ-UHFFFAOYSA-N
XLogP2.37
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.37
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]methyl]benzonitrile?
The IUPAC name of 4-[[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile (CID 10780342) is 4-[[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile is CCC(CC)Nc1c(NCc2ccc(C#N)cc2)c(=O)c1=O.
What is the InChIKey of 4-[[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile?
The InChIKey is MWWXZIVHVLLHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-3-13(4-2)20-15-14(16(21)17(15)22)19-10-12-7-5-11(9-18)6-8-12/h5-8,13,19-20H,3-4,10H2,1-2H3.
What are the key properties of 4-[[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile?
4-[[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile has a molecular weight of 297.36 g/mol, XLogP of 2.37, 7 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]methyl]benzonitrile is sourced from PubChem (CID 10780342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).