methyl 4-[diazo-(2-methyltetrazol-5-yl)methyl]benzoate

C11H10N6O2 — CID 10706333

IUPACmethyl 4-[diazo-(2-methyltetrazol-5-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(=[N+]=[N-])c2nnn(C)n2)cc1
InChIInChI=1S/C11H10N6O2/c1-17-15-10(14-16-17)9(13-12)7-3-5-8(6-4-7)11(18)19-2/h3-6H,1-2H3
InChIKeyFDTNZFWSULFSIO-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.06
Rot. Bonds3

About methyl 4-[diazo-(2-methyltetrazol-5-yl)methyl]benzoate

methyl 4-[diazo-(2-methyltetrazol-5-yl)methyl]benzoate (PubChem CID 10706333) has the molecular formula C11H10N6O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is methyl 4-[diazo-(2-methyltetrazol-5-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[diazo-(2-methyltetrazol-5-yl)methyl]benzoate
PubChem CID10706333
Molecular FormulaC11H10N6O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Namemethyl 4-[diazo-(2-methyltetrazol-5-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(=[N+]=[N-])c2nnn(C)n2)cc1
InChIInChI=1S/C11H10N6O2/c1-17-15-10(14-16-17)9(13-12)7-3-5-8(6-4-7)11(18)19-2/h3-6H,1-2H3
InChIKeyFDTNZFWSULFSIO-UHFFFAOYSA-N
XLogP0.06
TPSA106.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[diazo-(2-methyltetrazol-5-yl)methyl]benzoate?
The IUPAC name of methyl 4-[diazo-(2-methyltetrazol-5-yl)methyl]benzoate (CID 10706333) is methyl 4-[diazo-(2-methyltetrazol-5-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[diazo-(2-methyltetrazol-5-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[diazo-(2-methyltetrazol-5-yl)methyl]benzoate is COC(=O)c1ccc(C(=[N+]=[N-])c2nnn(C)n2)cc1.
What is the InChIKey of methyl 4-[diazo-(2-methyltetrazol-5-yl)methyl]benzoate?
The InChIKey is FDTNZFWSULFSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O2/c1-17-15-10(14-16-17)9(13-12)7-3-5-8(6-4-7)11(18)19-2/h3-6H,1-2H3.
What are the key properties of methyl 4-[diazo-(2-methyltetrazol-5-yl)methyl]benzoate?
methyl 4-[diazo-(2-methyltetrazol-5-yl)methyl]benzoate has a molecular weight of 258.24 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[diazo-(2-methyltetrazol-5-yl)methyl]benzoate is sourced from PubChem (CID 10706333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).