acetic acid;N-(diaminomethylidene)acetamide;zirconium

C5H11N3O3Zr — CID 174956391

IUPACacetic acid;N-(diaminomethylidene)acetamide;zirconium
SMILESCC(=O)N=C(N)N.CC(=O)O.[Zr]
InChIInChI=1S/C3H7N3O.C2H4O2.Zr/c1-2(7)6-3(4)5;1-2(3)4;/h1H3,(H4,4,5,6,7);1H3,(H,3,4);
InChIKeyRLDFXZNGNSDWHU-UHFFFAOYSA-N
MW252.38 g/mol
LogP-1.11
Rot. Bonds

About acetic acid;N-(diaminomethylidene)acetamide;zirconium

acetic acid;N-(diaminomethylidene)acetamide;zirconium (PubChem CID 174956391) has the molecular formula C5H11N3O3Zr and a molecular weight of 252.38 g/mol. Its IUPAC name is acetic acid;N-(diaminomethylidene)acetamide;zirconium.

Molecular Properties

Compound Nameacetic acid;N-(diaminomethylidene)acetamide;zirconium
PubChem CID174956391
Molecular FormulaC5H11N3O3Zr
Molecular Weight252.38 g/mol
Exact Mass250.98
IUPAC Nameacetic acid;N-(diaminomethylidene)acetamide;zirconium
SMILESCC(=O)N=C(N)N.CC(=O)O.[Zr]
InChIInChI=1S/C3H7N3O.C2H4O2.Zr/c1-2(7)6-3(4)5;1-2(3)4;/h1H3,(H4,4,5,6,7);1H3,(H,3,4);
InChIKeyRLDFXZNGNSDWHU-UHFFFAOYSA-N
XLogP-1.11
TPSA118.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;N-(diaminomethylidene)acetamide;zirconium?
The IUPAC name of acetic acid;N-(diaminomethylidene)acetamide;zirconium (CID 174956391) is acetic acid;N-(diaminomethylidene)acetamide;zirconium.
What is the SMILES notation for acetic acid;N-(diaminomethylidene)acetamide;zirconium?
The canonical SMILES for acetic acid;N-(diaminomethylidene)acetamide;zirconium is CC(=O)N=C(N)N.CC(=O)O.[Zr].
What is the InChIKey of acetic acid;N-(diaminomethylidene)acetamide;zirconium?
The InChIKey is RLDFXZNGNSDWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N3O.C2H4O2.Zr/c1-2(7)6-3(4)5;1-2(3)4;/h1H3,(H4,4,5,6,7);1H3,(H,3,4);.
What are the key properties of acetic acid;N-(diaminomethylidene)acetamide;zirconium?
acetic acid;N-(diaminomethylidene)acetamide;zirconium has a molecular weight of 252.38 g/mol, XLogP of -1.11, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-(diaminomethylidene)acetamide;zirconium is sourced from PubChem (CID 174956391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).