propan-2-yl 3-[2-(cyanomethyl)tetrazol-5-yl]benzoate

C13H13N5O2 — CID 47119752

IUPACpropan-2-yl 3-[2-(cyanomethyl)tetrazol-5-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(-c2nnn(CC#N)n2)c1
InChIInChI=1S/C13H13N5O2/c1-9(2)20-13(19)11-5-3-4-10(8-11)12-15-17-18(16-12)7-6-14/h3-5,8-9H,7H2,1-2H3
InChIKeyDXPBFSAKVSDXQO-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.43
Rot. Bonds4

About propan-2-yl 3-[2-(cyanomethyl)tetrazol-5-yl]benzoate

propan-2-yl 3-[2-(cyanomethyl)tetrazol-5-yl]benzoate (PubChem CID 47119752) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is propan-2-yl 3-[2-(cyanomethyl)tetrazol-5-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-(cyanomethyl)tetrazol-5-yl]benzoate
PubChem CID47119752
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Namepropan-2-yl 3-[2-(cyanomethyl)tetrazol-5-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(-c2nnn(CC#N)n2)c1
InChIInChI=1S/C13H13N5O2/c1-9(2)20-13(19)11-5-3-4-10(8-11)12-15-17-18(16-12)7-6-14/h3-5,8-9H,7H2,1-2H3
InChIKeyDXPBFSAKVSDXQO-UHFFFAOYSA-N
XLogP1.43
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-(cyanomethyl)tetrazol-5-yl]benzoate?
The IUPAC name of propan-2-yl 3-[2-(cyanomethyl)tetrazol-5-yl]benzoate (CID 47119752) is propan-2-yl 3-[2-(cyanomethyl)tetrazol-5-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[2-(cyanomethyl)tetrazol-5-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[2-(cyanomethyl)tetrazol-5-yl]benzoate is CC(C)OC(=O)c1cccc(-c2nnn(CC#N)n2)c1.
What is the InChIKey of propan-2-yl 3-[2-(cyanomethyl)tetrazol-5-yl]benzoate?
The InChIKey is DXPBFSAKVSDXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-9(2)20-13(19)11-5-3-4-10(8-11)12-15-17-18(16-12)7-6-14/h3-5,8-9H,7H2,1-2H3.
What are the key properties of propan-2-yl 3-[2-(cyanomethyl)tetrazol-5-yl]benzoate?
propan-2-yl 3-[2-(cyanomethyl)tetrazol-5-yl]benzoate has a molecular weight of 271.28 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-(cyanomethyl)tetrazol-5-yl]benzoate is sourced from PubChem (CID 47119752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).