4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbaldehyde

C9H12N6O3 — CID 173391878

IUPAC4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbaldehyde
SMILESCCN1C(=O)C(=O)N(C=O)CC1c1nnnn1C
InChIInChI=1S/C9H12N6O3/c1-3-15-6(7-10-11-12-13(7)2)4-14(5-16)8(17)9(15)18/h5-6H,3-4H2,1-2H3
InChIKeyDIXMVUFYDZLEEL-UHFFFAOYSA-N
MW252.23 g/mol
LogP-1.90
Rot. Bonds3

About 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbaldehyde

4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbaldehyde (PubChem CID 173391878) has the molecular formula C9H12N6O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbaldehyde
PubChem CID173391878
Molecular FormulaC9H12N6O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Name4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbaldehyde
SMILESCCN1C(=O)C(=O)N(C=O)CC1c1nnnn1C
InChIInChI=1S/C9H12N6O3/c1-3-15-6(7-10-11-12-13(7)2)4-14(5-16)8(17)9(15)18/h5-6H,3-4H2,1-2H3
InChIKeyDIXMVUFYDZLEEL-UHFFFAOYSA-N
XLogP-1.90
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-1.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbaldehyde?
The IUPAC name of 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbaldehyde (CID 173391878) is 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbaldehyde.
What is the SMILES notation for 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbaldehyde?
The canonical SMILES for 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbaldehyde is CCN1C(=O)C(=O)N(C=O)CC1c1nnnn1C.
What is the InChIKey of 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbaldehyde?
The InChIKey is DIXMVUFYDZLEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O3/c1-3-15-6(7-10-11-12-13(7)2)4-14(5-16)8(17)9(15)18/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbaldehyde?
4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbaldehyde has a molecular weight of 252.23 g/mol, XLogP of -1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbaldehyde is sourced from PubChem (CID 173391878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).