propan-2-yl 3-(2H-tetrazol-5-yl)benzoate

C11H12N4O2 — CID 7130725

IUPACpropan-2-yl 3-(2H-tetrazol-5-yl)benzoate
SMILESCC(C)OC(=O)c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C11H12N4O2/c1-7(2)17-11(16)9-5-3-4-8(6-9)10-12-14-15-13-10/h3-7H,1-2H3,(H,12,13,14,15)
InChIKeyLYCQNVMHUDDPDI-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.43
Rot. Bonds3

About propan-2-yl 3-(2H-tetrazol-5-yl)benzoate

propan-2-yl 3-(2H-tetrazol-5-yl)benzoate (PubChem CID 7130725) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is propan-2-yl 3-(2H-tetrazol-5-yl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2H-tetrazol-5-yl)benzoate
PubChem CID7130725
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Namepropan-2-yl 3-(2H-tetrazol-5-yl)benzoate
SMILESCC(C)OC(=O)c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C11H12N4O2/c1-7(2)17-11(16)9-5-3-4-8(6-9)10-12-14-15-13-10/h3-7H,1-2H3,(H,12,13,14,15)
InChIKeyLYCQNVMHUDDPDI-UHFFFAOYSA-N
XLogP1.43
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(2H-tetrazol-5-yl)benzoyl]amino]propanoic acid
CID 43355204
N-(1-hydroxy-3-methylbutan-2-yl)-3-(2H-tetrazol-5-yl)benzamide
CID 79252952
propan-2-yl 3-[2-(cyanomethyl)tetrazol-5-yl]benzoate
CID 47119752
[3-(2H-tetrazol-5-yl)phenyl] carbamate
CID 174326535
propan-2-yl 3-[2-[2-[di(propan-2-yl)amino]-2-oxoethyl]tetrazol-5-yl]benzoate
CID 51227103
2-[ethyl-[3-(2H-tetrazol-5-yl)benzoyl]amino]acetic acid
CID 61021113
2-cyclopropyl-2-[[3-(2H-tetrazol-5-yl)benzoyl]amino]acetic acid
CID 62695358
2-(methylamino)-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 62639485
3-amino-2-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 55104793
3-[methyl-[3-(2H-tetrazol-5-yl)benzoyl]amino]propanoic acid
CID 60989086
propan-2-yl 3-[2-(2-phenoxyethyl)tetrazol-5-yl]benzoate
CID 51582592
N-[2-(2-methylprop-2-enoxy)ethyl]-3-(2H-tetrazol-5-yl)benzamide
CID 114469543

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2H-tetrazol-5-yl)benzoate?
The IUPAC name of propan-2-yl 3-(2H-tetrazol-5-yl)benzoate (CID 7130725) is propan-2-yl 3-(2H-tetrazol-5-yl)benzoate.
What is the SMILES notation for propan-2-yl 3-(2H-tetrazol-5-yl)benzoate?
The canonical SMILES for propan-2-yl 3-(2H-tetrazol-5-yl)benzoate is CC(C)OC(=O)c1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of propan-2-yl 3-(2H-tetrazol-5-yl)benzoate?
The InChIKey is LYCQNVMHUDDPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-7(2)17-11(16)9-5-3-4-8(6-9)10-12-14-15-13-10/h3-7H,1-2H3,(H,12,13,14,15).
What are the key properties of propan-2-yl 3-(2H-tetrazol-5-yl)benzoate?
propan-2-yl 3-(2H-tetrazol-5-yl)benzoate has a molecular weight of 232.24 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2H-tetrazol-5-yl)benzoate is sourced from PubChem (CID 7130725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).