benzoyl tetrazole-1-carboxylate

C9H6N4O3 — CID 175076521

IUPACbenzoyl tetrazole-1-carboxylate
SMILESO=C(OC(=O)n1cnnn1)c1ccccc1
InChIInChI=1S/C9H6N4O3/c14-8(7-4-2-1-3-5-7)16-9(15)13-6-10-11-12-13/h1-6H
InChIKeyJETQUJHHSRXEDZ-UHFFFAOYSA-N
MW218.17 g/mol
LogP0.50
Rot. Bonds1

About benzoyl tetrazole-1-carboxylate

benzoyl tetrazole-1-carboxylate (PubChem CID 175076521) has the molecular formula C9H6N4O3 and a molecular weight of 218.17 g/mol. Its IUPAC name is benzoyl tetrazole-1-carboxylate.

Molecular Properties

Compound Namebenzoyl tetrazole-1-carboxylate
PubChem CID175076521
Molecular FormulaC9H6N4O3
Molecular Weight218.17 g/mol
Exact Mass218.04
IUPAC Namebenzoyl tetrazole-1-carboxylate
SMILESO=C(OC(=O)n1cnnn1)c1ccccc1
InChIInChI=1S/C9H6N4O3/c14-8(7-4-2-1-3-5-7)16-9(15)13-6-10-11-12-13/h1-6H
InChIKeyJETQUJHHSRXEDZ-UHFFFAOYSA-N
XLogP0.50
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amidotetrazole', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzoyl tetrazole-1-carboxylate?
The IUPAC name of benzoyl tetrazole-1-carboxylate (CID 175076521) is benzoyl tetrazole-1-carboxylate.
What is the SMILES notation for benzoyl tetrazole-1-carboxylate?
The canonical SMILES for benzoyl tetrazole-1-carboxylate is O=C(OC(=O)n1cnnn1)c1ccccc1.
What is the InChIKey of benzoyl tetrazole-1-carboxylate?
The InChIKey is JETQUJHHSRXEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O3/c14-8(7-4-2-1-3-5-7)16-9(15)13-6-10-11-12-13/h1-6H.
What are the key properties of benzoyl tetrazole-1-carboxylate?
benzoyl tetrazole-1-carboxylate has a molecular weight of 218.17 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl tetrazole-1-carboxylate is sourced from PubChem (CID 175076521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).