methyl 4-(1-methyltetrazol-5-yl)benzoate

C10H10N4O2 — CID 23541001

IUPACmethyl 4-(1-methyltetrazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nnnn2C)cc1
InChIInChI=1S/C10H10N4O2/c1-14-9(11-12-13-14)7-3-5-8(6-4-7)10(15)16-2/h3-6H,1-2H3
InChIKeyPENKLDJYWGKWSY-UHFFFAOYSA-N
MW218.22 g/mol
LogP0.66
Rot. Bonds2

About methyl 4-(1-methyltetrazol-5-yl)benzoate

methyl 4-(1-methyltetrazol-5-yl)benzoate (PubChem CID 23541001) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is methyl 4-(1-methyltetrazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-methyltetrazol-5-yl)benzoate
PubChem CID23541001
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Namemethyl 4-(1-methyltetrazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nnnn2C)cc1
InChIInChI=1S/C10H10N4O2/c1-14-9(11-12-13-14)7-3-5-8(6-4-7)10(15)16-2/h3-6H,1-2H3
InChIKeyPENKLDJYWGKWSY-UHFFFAOYSA-N
XLogP0.66
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methyltetrazol-5-yl)benzoate?
The IUPAC name of methyl 4-(1-methyltetrazol-5-yl)benzoate (CID 23541001) is methyl 4-(1-methyltetrazol-5-yl)benzoate.
What is the SMILES notation for methyl 4-(1-methyltetrazol-5-yl)benzoate?
The canonical SMILES for methyl 4-(1-methyltetrazol-5-yl)benzoate is COC(=O)c1ccc(-c2nnnn2C)cc1.
What is the InChIKey of methyl 4-(1-methyltetrazol-5-yl)benzoate?
The InChIKey is PENKLDJYWGKWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-14-9(11-12-13-14)7-3-5-8(6-4-7)10(15)16-2/h3-6H,1-2H3.
What are the key properties of methyl 4-(1-methyltetrazol-5-yl)benzoate?
methyl 4-(1-methyltetrazol-5-yl)benzoate has a molecular weight of 218.22 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methyltetrazol-5-yl)benzoate is sourced from PubChem (CID 23541001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).