[3-(tetrazol-1-yl)phenyl] 4-bromobenzoate

C14H9BrN4O2 — CID 26897094

IUPAC[3-(tetrazol-1-yl)phenyl] 4-bromobenzoate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)c1ccc(Br)cc1
InChIInChI=1S/C14H9BrN4O2/c15-11-6-4-10(5-7-11)14(20)21-13-3-1-2-12(8-13)19-9-16-17-18-19/h1-9H
InChIKeyOQYJWNWLYLVRSF-UHFFFAOYSA-N
MW345.16 g/mol
LogP2.64
Rot. Bonds3

About [3-(tetrazol-1-yl)phenyl] 4-bromobenzoate

[3-(tetrazol-1-yl)phenyl] 4-bromobenzoate (PubChem CID 26897094) has the molecular formula C14H9BrN4O2 and a molecular weight of 345.16 g/mol. Its IUPAC name is [3-(tetrazol-1-yl)phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[3-(tetrazol-1-yl)phenyl] 4-bromobenzoate
PubChem CID26897094
Molecular FormulaC14H9BrN4O2
Molecular Weight345.16 g/mol
Exact Mass343.99
IUPAC Name[3-(tetrazol-1-yl)phenyl] 4-bromobenzoate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)c1ccc(Br)cc1
InChIInChI=1S/C14H9BrN4O2/c15-11-6-4-10(5-7-11)14(20)21-13-3-1-2-12(8-13)19-9-16-17-18-19/h1-9H
InChIKeyOQYJWNWLYLVRSF-UHFFFAOYSA-N
XLogP2.64
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate
CID 1157241
[3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate
CID 4822212
[3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate
CID 769957
2-(3-bromophenoxy)ethyl 3-(tetrazol-1-yl)benzoate
CID 18080462
[4-(tetrazol-1-yl)phenyl] 4-methoxybenzoate
CID 20896810
2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 1140135
(2S)-2-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 7026167
[3-(tetrazol-1-yl)phenyl] adamantane-1-carboxylate
CID 26822199
3-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 82513199
[3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate
CID 26942780
[3-(tetrazol-1-yl)phenyl] 3-(furan-2-yl)prop-2-enoate
CID 4822208
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-bromobenzoate
CID 6555001

Frequently Asked Questions

What is the IUPAC name of [3-(tetrazol-1-yl)phenyl] 4-bromobenzoate?
The IUPAC name of [3-(tetrazol-1-yl)phenyl] 4-bromobenzoate (CID 26897094) is [3-(tetrazol-1-yl)phenyl] 4-bromobenzoate.
What is the SMILES notation for [3-(tetrazol-1-yl)phenyl] 4-bromobenzoate?
The canonical SMILES for [3-(tetrazol-1-yl)phenyl] 4-bromobenzoate is O=C(Oc1cccc(-n2cnnn2)c1)c1ccc(Br)cc1.
What is the InChIKey of [3-(tetrazol-1-yl)phenyl] 4-bromobenzoate?
The InChIKey is OQYJWNWLYLVRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4O2/c15-11-6-4-10(5-7-11)14(20)21-13-3-1-2-12(8-13)19-9-16-17-18-19/h1-9H.
What are the key properties of [3-(tetrazol-1-yl)phenyl] 4-bromobenzoate?
[3-(tetrazol-1-yl)phenyl] 4-bromobenzoate has a molecular weight of 345.16 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tetrazol-1-yl)phenyl] 4-bromobenzoate is sourced from PubChem (CID 26897094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).