2-amino-3,4-dioxocyclobutene-1-carbonitrile

C5H2N2O2 — CID 142659151

IUPAC2-amino-3,4-dioxocyclobutene-1-carbonitrile
SMILESN#Cc1c(N)c(=O)c1=O
InChIInChI=1S/C5H2N2O2/c6-1-2-3(7)5(9)4(2)8/h7H2
InChIKeyMMDGFSKABFRERS-UHFFFAOYSA-N
MW122.08 g/mol
LogP-1.26
Rot. Bonds

About 2-amino-3,4-dioxocyclobutene-1-carbonitrile

2-amino-3,4-dioxocyclobutene-1-carbonitrile (PubChem CID 142659151) has the molecular formula C5H2N2O2 and a molecular weight of 122.08 g/mol. Its IUPAC name is 2-amino-3,4-dioxocyclobutene-1-carbonitrile.

Molecular Properties

Compound Name2-amino-3,4-dioxocyclobutene-1-carbonitrile
PubChem CID142659151
Molecular FormulaC5H2N2O2
Molecular Weight122.08 g/mol
Exact Mass122.01
IUPAC Name2-amino-3,4-dioxocyclobutene-1-carbonitrile
SMILESN#Cc1c(N)c(=O)c1=O
InChIInChI=1S/C5H2N2O2/c6-1-2-3(7)5(9)4(2)8/h7H2
InChIKeyMMDGFSKABFRERS-UHFFFAOYSA-N
XLogP-1.26
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.08
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,4-dioxocyclobutene-1-carbonitrile?
The IUPAC name of 2-amino-3,4-dioxocyclobutene-1-carbonitrile (CID 142659151) is 2-amino-3,4-dioxocyclobutene-1-carbonitrile.
What is the SMILES notation for 2-amino-3,4-dioxocyclobutene-1-carbonitrile?
The canonical SMILES for 2-amino-3,4-dioxocyclobutene-1-carbonitrile is N#Cc1c(N)c(=O)c1=O.
What is the InChIKey of 2-amino-3,4-dioxocyclobutene-1-carbonitrile?
The InChIKey is MMDGFSKABFRERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N2O2/c6-1-2-3(7)5(9)4(2)8/h7H2.
What are the key properties of 2-amino-3,4-dioxocyclobutene-1-carbonitrile?
2-amino-3,4-dioxocyclobutene-1-carbonitrile has a molecular weight of 122.08 g/mol, XLogP of -1.26, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,4-dioxocyclobutene-1-carbonitrile is sourced from PubChem (CID 142659151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).