2,4-dioxopentan-3-ylidene(imino)azanium

C5H7N2O2+ — CID 10964509

IUPAC2,4-dioxopentan-3-ylidene(imino)azanium
SMILESCC(=O)C(=[N+]=N)C(C)=O
InChIInChI=1S/C5H7N2O2/c1-3(8)5(7-6)4(2)9/h6H,1-2H3/q+1
InChIKeyZGLZYFJPTNFUIM-UHFFFAOYSA-N
MW127.12 g/mol
LogP-0.16
Rot. Bonds2

About 2,4-dioxopentan-3-ylidene(imino)azanium

2,4-dioxopentan-3-ylidene(imino)azanium (PubChem CID 10964509) has the molecular formula C5H7N2O2+ and a molecular weight of 127.12 g/mol. Its IUPAC name is 2,4-dioxopentan-3-ylidene(imino)azanium.

Molecular Properties

Compound Name2,4-dioxopentan-3-ylidene(imino)azanium
PubChem CID10964509
Molecular FormulaC5H7N2O2+
Molecular Weight127.12 g/mol
Exact Mass127.05
IUPAC Name2,4-dioxopentan-3-ylidene(imino)azanium
SMILESCC(=O)C(=[N+]=N)C(C)=O
InChIInChI=1S/C5H7N2O2/c1-3(8)5(7-6)4(2)9/h6H,1-2H3/q+1
InChIKeyZGLZYFJPTNFUIM-UHFFFAOYSA-N
XLogP-0.16
TPSA72.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.12
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxopentan-3-ylidene(imino)azanium?
The IUPAC name of 2,4-dioxopentan-3-ylidene(imino)azanium (CID 10964509) is 2,4-dioxopentan-3-ylidene(imino)azanium.
What is the SMILES notation for 2,4-dioxopentan-3-ylidene(imino)azanium?
The canonical SMILES for 2,4-dioxopentan-3-ylidene(imino)azanium is CC(=O)C(=[N+]=N)C(C)=O.
What is the InChIKey of 2,4-dioxopentan-3-ylidene(imino)azanium?
The InChIKey is ZGLZYFJPTNFUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N2O2/c1-3(8)5(7-6)4(2)9/h6H,1-2H3/q+1.
What are the key properties of 2,4-dioxopentan-3-ylidene(imino)azanium?
2,4-dioxopentan-3-ylidene(imino)azanium has a molecular weight of 127.12 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxopentan-3-ylidene(imino)azanium is sourced from PubChem (CID 10964509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).