[2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate

C13H16N4O3 — CID 54573821

IUPAC[2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate
SMILESCOc1cc(-c2nn[nH]n2)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C13H16N4O3/c1-13(2,3)12(18)20-9-6-5-8(7-10(9)19-4)11-14-16-17-15-11/h5-7H,1-4H3,(H,14,15,16,17)
InChIKeyZZEGSFVSTZHHEI-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.83
Rot. Bonds3

About [2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate

[2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate (PubChem CID 54573821) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is [2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate
PubChem CID54573821
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name[2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate
SMILESCOc1cc(-c2nn[nH]n2)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C13H16N4O3/c1-13(2,3)12(18)20-9-6-5-8(7-10(9)19-4)11-14-16-17-15-11/h5-7H,1-4H3,(H,14,15,16,17)
InChIKeyZZEGSFVSTZHHEI-UHFFFAOYSA-N
XLogP1.83
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-(3-tert-butyl-4-methoxyphenyl)-2H-tetrazole
CID 3853694
5-(3-methoxy-4-phenylmethoxyphenyl)-2H-tetrazole
CID 863210
[4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 142704760
2-(3,4-dimethoxyphenyl)-N-[3-(2H-tetrazol-5-yl)phenyl]acetamide
CID 110743282
5-(3,4-dimethoxyphenyl)-2-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one
CID 13138697
1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 170434313
5-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2H-tetrazole
CID 132591862
2,6-dimethoxy-N-[4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 110720193
N-[2-(4-fluorophenyl)-3-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methylamino]cyclopentyl]-2,2-dimethylpropanamide
CID 70346960
N-(2-methoxyphenyl)-4-(2H-tetrazol-5-yl)benzamide
CID 23541019
2,3-dimethoxy-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide
CID 17164751
2-methoxy-5-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]benzenesulfonamide
CID 110720262

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate (CID 54573821) is [2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate is COc1cc(-c2nn[nH]n2)ccc1OC(=O)C(C)(C)C.
What is the InChIKey of [2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is ZZEGSFVSTZHHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-13(2,3)12(18)20-9-6-5-8(7-10(9)19-4)11-14-16-17-15-11/h5-7H,1-4H3,(H,14,15,16,17).
What are the key properties of [2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate?
[2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 276.30 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 54573821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).