(3S)-3-amino-4-iminocyclobutane-1,2-dione

C4H4N2O2 — CID 7157363

IUPAC(3S)-3-amino-4-iminocyclobutane-1,2-dione
SMILES[H]/N=C1\C(=O)C(=O)[C@H]1N
InChIInChI=1S/C4H4N2O2/c5-1-2(6)4(8)3(1)7/h1,6H,5H2/b6-2-/t1-/m0/s1
InChIKeyZDCCHPDRECJRJB-RMRRDKCCSA-N
MW112.09 g/mol
LogP-1.51
Rot. Bonds

About (3S)-3-amino-4-iminocyclobutane-1,2-dione

(3S)-3-amino-4-iminocyclobutane-1,2-dione (PubChem CID 7157363) has the molecular formula C4H4N2O2 and a molecular weight of 112.09 g/mol. Its IUPAC name is (3S)-3-amino-4-iminocyclobutane-1,2-dione.

Molecular Properties

Compound Name(3S)-3-amino-4-iminocyclobutane-1,2-dione
PubChem CID7157363
Molecular FormulaC4H4N2O2
Molecular Weight112.09 g/mol
Exact Mass112.03
IUPAC Name(3S)-3-amino-4-iminocyclobutane-1,2-dione
SMILES[H]/N=C1\C(=O)C(=O)[C@H]1N
InChIInChI=1S/C4H4N2O2/c5-1-2(6)4(8)3(1)7/h1,6H,5H2/b6-2-/t1-/m0/s1
InChIKeyZDCCHPDRECJRJB-RMRRDKCCSA-N
XLogP-1.51
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.09
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
[(1S)-2-imino-3,4-dioxocyclobutyl]azanium
CID 7157362

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-iminocyclobutane-1,2-dione?
The IUPAC name of (3S)-3-amino-4-iminocyclobutane-1,2-dione (CID 7157363) is (3S)-3-amino-4-iminocyclobutane-1,2-dione.
What is the SMILES notation for (3S)-3-amino-4-iminocyclobutane-1,2-dione?
The canonical SMILES for (3S)-3-amino-4-iminocyclobutane-1,2-dione is [H]/N=C1\C(=O)C(=O)[C@H]1N.
What is the InChIKey of (3S)-3-amino-4-iminocyclobutane-1,2-dione?
The InChIKey is ZDCCHPDRECJRJB-RMRRDKCCSA-N. The full InChI is InChI=1S/C4H4N2O2/c5-1-2(6)4(8)3(1)7/h1,6H,5H2/b6-2-/t1-/m0/s1.
What are the key properties of (3S)-3-amino-4-iminocyclobutane-1,2-dione?
(3S)-3-amino-4-iminocyclobutane-1,2-dione has a molecular weight of 112.09 g/mol, XLogP of -1.51, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-iminocyclobutane-1,2-dione is sourced from PubChem (CID 7157363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).