ethyl (1E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methanehydrazonate

C9H14N4O3 — CID 13081758

IUPACethyl (1E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methanehydrazonate
SMILESCCO/C=N/Nc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C9H14N4O3/c1-4-16-6-10-11-7-5-8(14)13(3)9(15)12(7)2/h5-6,11H,4H2,1-3H3/b10-6+
InChIKeyYILZEUJHWVVAMD-UXBLZVDNSA-N
MW226.24 g/mol
LogP-0.52
Rot. Bonds4

About ethyl (1E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methanehydrazonate

ethyl (1E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methanehydrazonate (PubChem CID 13081758) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is ethyl (1E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methanehydrazonate.

Molecular Properties

Compound Nameethyl (1E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methanehydrazonate
PubChem CID13081758
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Nameethyl (1E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methanehydrazonate
SMILESCCO/C=N/Nc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C9H14N4O3/c1-4-16-6-10-11-7-5-8(14)13(3)9(15)12(7)2/h5-6,11H,4H2,1-3H3/b10-6+
InChIKeyYILZEUJHWVVAMD-UXBLZVDNSA-N
XLogP-0.52
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 ethyl (1E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methanehydrazonate?
The IUPAC name of ethyl (1E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methanehydrazonate (CID 13081758) is ethyl (1E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methanehydrazonate.
What is the SMILES notation for ethyl (1E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methanehydrazonate?
The canonical SMILES for ethyl (1E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methanehydrazonate is CCO/C=N/Nc1cc(=O)n(C)c(=O)n1C.
What is the InChIKey of ethyl (1E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methanehydrazonate?
The InChIKey is YILZEUJHWVVAMD-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-4-16-6-10-11-7-5-8(14)13(3)9(15)12(7)2/h5-6,11H,4H2,1-3H3/b10-6+.
What are the key properties of ethyl (1E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methanehydrazonate?
ethyl (1E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methanehydrazonate has a molecular weight of 226.24 g/mol, XLogP of -0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methanehydrazonate is sourced from PubChem (CID 13081758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).