[(1S)-2-imino-3,4-dioxocyclobutyl]azanium

C4H5N2O2+ — CID 7157362

IUPAC[(1S)-2-imino-3,4-dioxocyclobutyl]azanium
SMILES[H]/N=C1\C(=O)C(=O)[C@H]1[NH3+]
InChIInChI=1S/C4H4N2O2/c5-1-2(6)4(8)3(1)7/h1,6H,5H2/p+1/b6-2-/t1-/m0/s1
InChIKeyZDCCHPDRECJRJB-RMRRDKCCSA-O
MW113.10 g/mol
LogP-2.23
Rot. Bonds

About [(1S)-2-imino-3,4-dioxocyclobutyl]azanium

[(1S)-2-imino-3,4-dioxocyclobutyl]azanium (PubChem CID 7157362) has the molecular formula C4H5N2O2+ and a molecular weight of 113.10 g/mol. Its IUPAC name is [(1S)-2-imino-3,4-dioxocyclobutyl]azanium.

Molecular Properties

Compound Name[(1S)-2-imino-3,4-dioxocyclobutyl]azanium
PubChem CID7157362
Molecular FormulaC4H5N2O2+
Molecular Weight113.10 g/mol
Exact Mass113.03
IUPAC Name[(1S)-2-imino-3,4-dioxocyclobutyl]azanium
SMILES[H]/N=C1\C(=O)C(=O)[C@H]1[NH3+]
InChIInChI=1S/C4H4N2O2/c5-1-2(6)4(8)3(1)7/h1,6H,5H2/p+1/b6-2-/t1-/m0/s1
InChIKeyZDCCHPDRECJRJB-RMRRDKCCSA-O
XLogP-2.23
TPSA85.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.10
LogP ≤ 5-2.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Amino-3-imino-2-oxobutanamide
CID 91023014
3-Amino-2-iminocyclobutan-1-one
CID 123819658
(3R)-3-amino-4-methyliminocyclobutane-1,2-dione
CID 167256490
(3S)-3-amino-4-iminocyclobutane-1,2-dione
CID 7157363

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-imino-3,4-dioxocyclobutyl]azanium?
The IUPAC name of [(1S)-2-imino-3,4-dioxocyclobutyl]azanium (CID 7157362) is [(1S)-2-imino-3,4-dioxocyclobutyl]azanium.
What is the SMILES notation for [(1S)-2-imino-3,4-dioxocyclobutyl]azanium?
The canonical SMILES for [(1S)-2-imino-3,4-dioxocyclobutyl]azanium is [H]/N=C1\C(=O)C(=O)[C@H]1[NH3+].
What is the InChIKey of [(1S)-2-imino-3,4-dioxocyclobutyl]azanium?
The InChIKey is ZDCCHPDRECJRJB-RMRRDKCCSA-O. The full InChI is InChI=1S/C4H4N2O2/c5-1-2(6)4(8)3(1)7/h1,6H,5H2/p+1/b6-2-/t1-/m0/s1.
What are the key properties of [(1S)-2-imino-3,4-dioxocyclobutyl]azanium?
[(1S)-2-imino-3,4-dioxocyclobutyl]azanium has a molecular weight of 113.10 g/mol, XLogP of -2.23, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-imino-3,4-dioxocyclobutyl]azanium is sourced from PubChem (CID 7157362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).