methyl 3-fluoro-2-methyl-6-(5-oxo-1H-tetrazol-4-yl)benzoate

C10H9FN4O3 — CID 136646302

IUPACmethyl 3-fluoro-2-methyl-6-(5-oxo-1H-tetrazol-4-yl)benzoate
SMILESCOC(=O)c1c(-n2nn[nH]c2=O)ccc(F)c1C
InChIInChI=1S/C10H9FN4O3/c1-5-6(11)3-4-7(8(5)9(16)18-2)15-10(17)12-13-14-15/h3-4H,1-2H3,(H,12,14,17)
InChIKeyIHOASRJMLUJGPX-UHFFFAOYSA-N
MW252.21 g/mol
LogP0.19
Rot. Bonds2

About methyl 3-fluoro-2-methyl-6-(5-oxo-1H-tetrazol-4-yl)benzoate

methyl 3-fluoro-2-methyl-6-(5-oxo-1H-tetrazol-4-yl)benzoate (PubChem CID 136646302) has the molecular formula C10H9FN4O3 and a molecular weight of 252.21 g/mol. Its IUPAC name is methyl 3-fluoro-2-methyl-6-(5-oxo-1H-tetrazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-methyl-6-(5-oxo-1H-tetrazol-4-yl)benzoate
PubChem CID136646302
Molecular FormulaC10H9FN4O3
Molecular Weight252.21 g/mol
Exact Mass252.07
IUPAC Namemethyl 3-fluoro-2-methyl-6-(5-oxo-1H-tetrazol-4-yl)benzoate
SMILESCOC(=O)c1c(-n2nn[nH]c2=O)ccc(F)c1C
InChIInChI=1S/C10H9FN4O3/c1-5-6(11)3-4-7(8(5)9(16)18-2)15-10(17)12-13-14-15/h3-4H,1-2H3,(H,12,14,17)
InChIKeyIHOASRJMLUJGPX-UHFFFAOYSA-N
XLogP0.19
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)benzoate
CID 165591053
1-(2-Methoxymethyl-3-methylphenyl)-1,4-dihydrotetrazole-5-one
CID 136646210
3-Fluoro-6-methyl-2-(4-methyl-5-oxo-4,5-dihydrotetrazol-1-yl)-benzoic acid methyl ester
CID 89881262
2-Methyl-3-fluoro-6-(4-methyl-5-oxo-4,5-dihydrotetrazol-1-yl)-benzoic acid methyl ester
CID 89881264
Methyl 2-[[amino(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate
CID 90192872
Methyl 3-fluoro-2-methyl-6-(methylaminocarbamoylamino)benzoate
CID 90192875
Methyl 2-(2,5-dihydrotetrazol-1-yl)-3-fluoro-6-methylbenzoate
CID 123517187
Methyl 2-[amino(hydrazinecarbonyl)amino]-3-fluoro-6-methylbenzoate
CID 129109995
Methyl 6-[amino(methyl)amino]-3-fluoro-2-methylbenzoate
CID 129110228
Methyl 3-fluoro-6-methyl-2-(4-methyl-5-oxotetrazolidin-1-yl)benzoate
CID 129110322
Methyl 2-[amino(methyl)amino]-3-fluoro-6-methylbenzoate
CID 135190398
Methyl 2-[[diazenyl(methyl)carbamoyl]amino]-3-fluoro-6-methylbenzoate
CID 135190453

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-methyl-6-(5-oxo-1H-tetrazol-4-yl)benzoate?
The IUPAC name of methyl 3-fluoro-2-methyl-6-(5-oxo-1H-tetrazol-4-yl)benzoate (CID 136646302) is methyl 3-fluoro-2-methyl-6-(5-oxo-1H-tetrazol-4-yl)benzoate.
What is the SMILES notation for methyl 3-fluoro-2-methyl-6-(5-oxo-1H-tetrazol-4-yl)benzoate?
The canonical SMILES for methyl 3-fluoro-2-methyl-6-(5-oxo-1H-tetrazol-4-yl)benzoate is COC(=O)c1c(-n2nn[nH]c2=O)ccc(F)c1C.
What is the InChIKey of methyl 3-fluoro-2-methyl-6-(5-oxo-1H-tetrazol-4-yl)benzoate?
The InChIKey is IHOASRJMLUJGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O3/c1-5-6(11)3-4-7(8(5)9(16)18-2)15-10(17)12-13-14-15/h3-4H,1-2H3,(H,12,14,17).
What are the key properties of methyl 3-fluoro-2-methyl-6-(5-oxo-1H-tetrazol-4-yl)benzoate?
methyl 3-fluoro-2-methyl-6-(5-oxo-1H-tetrazol-4-yl)benzoate has a molecular weight of 252.21 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-methyl-6-(5-oxo-1H-tetrazol-4-yl)benzoate is sourced from PubChem (CID 136646302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).