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

C15H15N3O2 — CID 10612036

IUPAC4-[[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile
SMILESCC(C)Nc1c(NCc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C15H15N3O2/c1-9(2)18-13-12(14(19)15(13)20)17-8-11-5-3-10(7-16)4-6-11/h3-6,9,17-18H,8H2,1-2H3
InChIKeyNLASTCVDBUYQOC-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.59
Rot. Bonds5

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

4-[[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile (PubChem CID 10612036) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile
PubChem CID10612036
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name4-[[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile
SMILESCC(C)Nc1c(NCc2ccc(C#N)cc2)c(=O)c1=O
InChIInChI=1S/C15H15N3O2/c1-9(2)18-13-12(14(19)15(13)20)17-8-11-5-3-10(7-16)4-6-11/h3-6,9,17-18H,8H2,1-2H3
InChIKeyNLASTCVDBUYQOC-UHFFFAOYSA-N
XLogP1.59
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.59
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-(propan-2-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile (CID 10612036) is 4-[[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile is CC(C)Nc1c(NCc2ccc(C#N)cc2)c(=O)c1=O.
What is the InChIKey of 4-[[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile?
The InChIKey is NLASTCVDBUYQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-9(2)18-13-12(14(19)15(13)20)17-8-11-5-3-10(7-16)4-6-11/h3-6,9,17-18H,8H2,1-2H3.
What are the key properties of 4-[[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile?
4-[[[3,4-dioxo-2-(propan-2-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile has a molecular weight of 269.30 g/mol, XLogP of 1.59, 5 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-(propan-2-ylamino)cyclobuten-1-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 10612036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).