3-amino-2-iminocyclobutan-1-one

C4H6N2O — CID 123819658

IUPAC3-amino-2-iminocyclobutan-1-one
SMILES[H]/N=C1\C(=O)CC1N
InChIInChI=1S/C4H6N2O/c5-2-1-3(7)4(2)6/h2,6H,1,5H2/b6-4-
InChIKeyADTHJIAQGAEVRW-XQRVVYSFSA-N
MW98.10 g/mol
LogP-0.69
Rot. Bonds

About 3-amino-2-iminocyclobutan-1-one

3-amino-2-iminocyclobutan-1-one (PubChem CID 123819658) has the molecular formula C4H6N2O and a molecular weight of 98.10 g/mol. Its IUPAC name is 3-amino-2-iminocyclobutan-1-one.

Molecular Properties

Compound Name3-amino-2-iminocyclobutan-1-one
PubChem CID123819658
Molecular FormulaC4H6N2O
Molecular Weight98.10 g/mol
Exact Mass98.05
IUPAC Name3-amino-2-iminocyclobutan-1-one
SMILES[H]/N=C1\C(=O)CC1N
InChIInChI=1S/C4H6N2O/c5-2-1-3(7)4(2)6/h2,6H,1,5H2/b6-4-
InChIKeyADTHJIAQGAEVRW-XQRVVYSFSA-N
XLogP-0.69
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-3-iminopentan-2-one
CID 123839236
[(1S)-2-imino-3,4-dioxocyclobutyl]azanium
CID 7157362
(3S)-3-amino-4-iminocyclobutane-1,2-dione
CID 7157363

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-iminocyclobutan-1-one?
The IUPAC name of 3-amino-2-iminocyclobutan-1-one (CID 123819658) is 3-amino-2-iminocyclobutan-1-one.
What is the SMILES notation for 3-amino-2-iminocyclobutan-1-one?
The canonical SMILES for 3-amino-2-iminocyclobutan-1-one is [H]/N=C1\C(=O)CC1N.
What is the InChIKey of 3-amino-2-iminocyclobutan-1-one?
The InChIKey is ADTHJIAQGAEVRW-XQRVVYSFSA-N. The full InChI is InChI=1S/C4H6N2O/c5-2-1-3(7)4(2)6/h2,6H,1,5H2/b6-4-.
What are the key properties of 3-amino-2-iminocyclobutan-1-one?
3-amino-2-iminocyclobutan-1-one has a molecular weight of 98.10 g/mol, XLogP of -0.69, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-iminocyclobutan-1-one is sourced from PubChem (CID 123819658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).