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

C10H7N5O2 — CID 150660802

IUPACmethyl 4-(5-cyanotetrazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2C#N)cc1
InChIInChI=1S/C10H7N5O2/c1-17-10(16)7-2-4-8(5-3-7)15-9(6-11)12-13-14-15/h2-5H,1H3
InChIKeyJDVQQJUYMPKNSJ-UHFFFAOYSA-N
MW229.20 g/mol
LogP0.32
Rot. Bonds2

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

methyl 4-(5-cyanotetrazol-1-yl)benzoate (PubChem CID 150660802) has the molecular formula C10H7N5O2 and a molecular weight of 229.20 g/mol. Its IUPAC name is methyl 4-(5-cyanotetrazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-cyanotetrazol-1-yl)benzoate
PubChem CID150660802
Molecular FormulaC10H7N5O2
Molecular Weight229.20 g/mol
Exact Mass229.06
IUPAC Namemethyl 4-(5-cyanotetrazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2nnnc2C#N)cc1
InChIInChI=1S/C10H7N5O2/c1-17-10(16)7-2-4-8(5-3-7)15-9(6-11)12-13-14-15/h2-5H,1H3
InChIKeyJDVQQJUYMPKNSJ-UHFFFAOYSA-N
XLogP0.32
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-phenyltetrazole-5-carbonitrile
CID 12718731
methyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
CID 1175830
methyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate
CID 82199813
methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1323060
methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate
CID 102197872
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1037954
ethane;methyl 3-(4-cyanophenyl)triazolo[4,5-b]pyridine-6-carboxylate
CID 167448453
dimethyl 4-(1-phenyltetrazol-5-yl)oxybenzene-1,3-dicarboxylate
CID 4969452
methyl 4-[5-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
CID 3189409
methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate
CID 58003674
ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
CID 82227969

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-cyanotetrazol-1-yl)benzoate?
The IUPAC name of methyl 4-(5-cyanotetrazol-1-yl)benzoate (CID 150660802) is methyl 4-(5-cyanotetrazol-1-yl)benzoate.
What is the SMILES notation for methyl 4-(5-cyanotetrazol-1-yl)benzoate?
The canonical SMILES for methyl 4-(5-cyanotetrazol-1-yl)benzoate is COC(=O)c1ccc(-n2nnnc2C#N)cc1.
What is the InChIKey of methyl 4-(5-cyanotetrazol-1-yl)benzoate?
The InChIKey is JDVQQJUYMPKNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O2/c1-17-10(16)7-2-4-8(5-3-7)15-9(6-11)12-13-14-15/h2-5H,1H3.
What are the key properties of methyl 4-(5-cyanotetrazol-1-yl)benzoate?
methyl 4-(5-cyanotetrazol-1-yl)benzoate has a molecular weight of 229.20 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-cyanotetrazol-1-yl)benzoate is sourced from PubChem (CID 150660802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).