1-ethyl-4-(1-methyltetrazole-5-carbonyl)piperazine-2,3-dione

C9H12N6O3 — CID 70373029

IUPAC1-ethyl-4-(1-methyltetrazole-5-carbonyl)piperazine-2,3-dione
SMILESCCN1CCN(C(=O)c2nnnn2C)C(=O)C1=O
InChIInChI=1S/C9H12N6O3/c1-3-14-4-5-15(9(18)8(14)17)7(16)6-10-11-12-13(6)2/h3-5H2,1-2H3
InChIKeyHXAHVRJIJLGCMZ-UHFFFAOYSA-N
MW252.23 g/mol
LogP-1.96
Rot. Bonds2

About 1-ethyl-4-(1-methyltetrazole-5-carbonyl)piperazine-2,3-dione

1-ethyl-4-(1-methyltetrazole-5-carbonyl)piperazine-2,3-dione (PubChem CID 70373029) has the molecular formula C9H12N6O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is 1-ethyl-4-(1-methyltetrazole-5-carbonyl)piperazine-2,3-dione.

Molecular Properties

Compound Name1-ethyl-4-(1-methyltetrazole-5-carbonyl)piperazine-2,3-dione
PubChem CID70373029
Molecular FormulaC9H12N6O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Name1-ethyl-4-(1-methyltetrazole-5-carbonyl)piperazine-2,3-dione
SMILESCCN1CCN(C(=O)c2nnnn2C)C(=O)C1=O
InChIInChI=1S/C9H12N6O3/c1-3-14-4-5-15(9(18)8(14)17)7(16)6-10-11-12-13(6)2/h3-5H2,1-2H3
InChIKeyHXAHVRJIJLGCMZ-UHFFFAOYSA-N
XLogP-1.96
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-1.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(1-methyltetrazole-5-carbonyl)piperazine-2,3-dione?
The IUPAC name of 1-ethyl-4-(1-methyltetrazole-5-carbonyl)piperazine-2,3-dione (CID 70373029) is 1-ethyl-4-(1-methyltetrazole-5-carbonyl)piperazine-2,3-dione.
What is the SMILES notation for 1-ethyl-4-(1-methyltetrazole-5-carbonyl)piperazine-2,3-dione?
The canonical SMILES for 1-ethyl-4-(1-methyltetrazole-5-carbonyl)piperazine-2,3-dione is CCN1CCN(C(=O)c2nnnn2C)C(=O)C1=O.
What is the InChIKey of 1-ethyl-4-(1-methyltetrazole-5-carbonyl)piperazine-2,3-dione?
The InChIKey is HXAHVRJIJLGCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O3/c1-3-14-4-5-15(9(18)8(14)17)7(16)6-10-11-12-13(6)2/h3-5H2,1-2H3.
What are the key properties of 1-ethyl-4-(1-methyltetrazole-5-carbonyl)piperazine-2,3-dione?
1-ethyl-4-(1-methyltetrazole-5-carbonyl)piperazine-2,3-dione has a molecular weight of 252.23 g/mol, XLogP of -1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(1-methyltetrazole-5-carbonyl)piperazine-2,3-dione is sourced from PubChem (CID 70373029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).