methyl 2-(2,5-dihydrotetrazol-1-yl)-3-fluoro-6-methylbenzoate

C10H11FN4O2 — CID 123517187

IUPACmethyl 2-(2,5-dihydrotetrazol-1-yl)-3-fluoro-6-methylbenzoate
SMILESCOC(=O)c1c(C)ccc(F)c1N1CN=NN1
InChIInChI=1S/C10H11FN4O2/c1-6-3-4-7(11)9(8(6)10(16)17-2)15-5-12-13-14-15/h3-4H,5H2,1-2H3,(H,12,14)
InChIKeyKFWNFKDVDASBSR-UHFFFAOYSA-N
MW238.22 g/mol
LogP1.57
Rot. Bonds2

About methyl 2-(2,5-dihydrotetrazol-1-yl)-3-fluoro-6-methylbenzoate

methyl 2-(2,5-dihydrotetrazol-1-yl)-3-fluoro-6-methylbenzoate (PubChem CID 123517187) has the molecular formula C10H11FN4O2 and a molecular weight of 238.22 g/mol. Its IUPAC name is methyl 2-(2,5-dihydrotetrazol-1-yl)-3-fluoro-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2,5-dihydrotetrazol-1-yl)-3-fluoro-6-methylbenzoate
PubChem CID123517187
Molecular FormulaC10H11FN4O2
Molecular Weight238.22 g/mol
Exact Mass238.09
IUPAC Namemethyl 2-(2,5-dihydrotetrazol-1-yl)-3-fluoro-6-methylbenzoate
SMILESCOC(=O)c1c(C)ccc(F)c1N1CN=NN1
InChIInChI=1S/C10H11FN4O2/c1-6-3-4-7(11)9(8(6)10(16)17-2)15-5-12-13-14-15/h3-4H,5H2,1-2H3,(H,12,14)
InChIKeyKFWNFKDVDASBSR-UHFFFAOYSA-N
XLogP1.57
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dihydrotetrazol-1-yl)-3-fluoro-6-methylbenzoate?
The IUPAC name of methyl 2-(2,5-dihydrotetrazol-1-yl)-3-fluoro-6-methylbenzoate (CID 123517187) is methyl 2-(2,5-dihydrotetrazol-1-yl)-3-fluoro-6-methylbenzoate.
What is the SMILES notation for methyl 2-(2,5-dihydrotetrazol-1-yl)-3-fluoro-6-methylbenzoate?
The canonical SMILES for methyl 2-(2,5-dihydrotetrazol-1-yl)-3-fluoro-6-methylbenzoate is COC(=O)c1c(C)ccc(F)c1N1CN=NN1.
What is the InChIKey of methyl 2-(2,5-dihydrotetrazol-1-yl)-3-fluoro-6-methylbenzoate?
The InChIKey is KFWNFKDVDASBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4O2/c1-6-3-4-7(11)9(8(6)10(16)17-2)15-5-12-13-14-15/h3-4H,5H2,1-2H3,(H,12,14).
What are the key properties of methyl 2-(2,5-dihydrotetrazol-1-yl)-3-fluoro-6-methylbenzoate?
methyl 2-(2,5-dihydrotetrazol-1-yl)-3-fluoro-6-methylbenzoate has a molecular weight of 238.22 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dihydrotetrazol-1-yl)-3-fluoro-6-methylbenzoate is sourced from PubChem (CID 123517187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).