1-[(methylideneamino)-oxidoamino]propan-2-one

C4H7N2O2- — CID 163707882

IUPAC1-[(methylideneamino)-oxidoamino]propan-2-one
SMILESC=NN([O-])CC(C)=O
InChIInChI=1S/C4H7N2O2/c1-4(7)3-6(8)5-2/h2-3H2,1H3/q-1
InChIKeyRVKOJLFWVPNNQL-UHFFFAOYSA-N
MW115.11 g/mol
LogP-0.01
Rot. Bonds3

About 1-[(methylideneamino)-oxidoamino]propan-2-one

1-[(methylideneamino)-oxidoamino]propan-2-one (PubChem CID 163707882) has the molecular formula C4H7N2O2- and a molecular weight of 115.11 g/mol. Its IUPAC name is 1-[(methylideneamino)-oxidoamino]propan-2-one.

Molecular Properties

Compound Name1-[(methylideneamino)-oxidoamino]propan-2-one
PubChem CID163707882
Molecular FormulaC4H7N2O2-
Molecular Weight115.11 g/mol
Exact Mass115.05
IUPAC Name1-[(methylideneamino)-oxidoamino]propan-2-one
SMILESC=NN([O-])CC(C)=O
InChIInChI=1S/C4H7N2O2/c1-4(7)3-6(8)5-2/h2-3H2,1H3/q-1
InChIKeyRVKOJLFWVPNNQL-UHFFFAOYSA-N
XLogP-0.01
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.11
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(methylideneamino)-oxidoamino]propan-2-one?
The IUPAC name of 1-[(methylideneamino)-oxidoamino]propan-2-one (CID 163707882) is 1-[(methylideneamino)-oxidoamino]propan-2-one.
What is the SMILES notation for 1-[(methylideneamino)-oxidoamino]propan-2-one?
The canonical SMILES for 1-[(methylideneamino)-oxidoamino]propan-2-one is C=NN([O-])CC(C)=O.
What is the InChIKey of 1-[(methylideneamino)-oxidoamino]propan-2-one?
The InChIKey is RVKOJLFWVPNNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N2O2/c1-4(7)3-6(8)5-2/h2-3H2,1H3/q-1.
What are the key properties of 1-[(methylideneamino)-oxidoamino]propan-2-one?
1-[(methylideneamino)-oxidoamino]propan-2-one has a molecular weight of 115.11 g/mol, XLogP of -0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(methylideneamino)-oxidoamino]propan-2-one is sourced from PubChem (CID 163707882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).