[3-(tetrazol-1-yl)phenyl] 2-chlorobenzoate

C14H9ClN4O2 — CID 856195

IUPAC[3-(tetrazol-1-yl)phenyl] 2-chlorobenzoate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)c1ccccc1Cl
InChIInChI=1S/C14H9ClN4O2/c15-13-7-2-1-6-12(13)14(20)21-11-5-3-4-10(8-11)19-9-16-17-18-19/h1-9H
InChIKeyJARBPSIYRAXJIE-UHFFFAOYSA-N
MW300.71 g/mol
LogP2.53
Rot. Bonds3

About [3-(tetrazol-1-yl)phenyl] 2-chlorobenzoate

[3-(tetrazol-1-yl)phenyl] 2-chlorobenzoate (PubChem CID 856195) has the molecular formula C14H9ClN4O2 and a molecular weight of 300.71 g/mol. Its IUPAC name is [3-(tetrazol-1-yl)phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[3-(tetrazol-1-yl)phenyl] 2-chlorobenzoate
PubChem CID856195
Molecular FormulaC14H9ClN4O2
Molecular Weight300.71 g/mol
Exact Mass300.04
IUPAC Name[3-(tetrazol-1-yl)phenyl] 2-chlorobenzoate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)c1ccccc1Cl
InChIInChI=1S/C14H9ClN4O2/c15-13-7-2-1-6-12(13)14(20)21-11-5-3-4-10(8-11)19-9-16-17-18-19/h1-9H
InChIKeyJARBPSIYRAXJIE-UHFFFAOYSA-N
XLogP2.53
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 52.53
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

Cyclohexanecarboxylic acid 3-tetrazol-1-yl-phenyl ester
CID 647260
4-(1H-tetraazol-1-yl)phenyl benzoate
CID 856197
3-(1H-tetraazol-1-yl)phenyl 4-methylbenzoate
CID 856194
4-Tetrazol-1-yl-benzoic acid phenyl ester
CID 646598
3-Chloro-benzo[b]thiophene-2-carboxylic acid 3-tetrazol-1-yl-phenyl ester
CID 650207
[3-(Tetrazol-1-yl)phenyl] 2-phenylacetate
CID 856193
2-(2-Chlorophenoxy)ethyl 4-(tetrazol-1-yl)benzoate
CID 2570767
[3-(Tetrazol-1-yl)phenyl] benzoate
CID 856196
3-(4-Fluorophenoxy)propyl 4-(tetrazol-1-yl)benzoate
CID 7500723
2-Phenoxyethyl 4-(tetrazol-1-yl)benzoate
CID 2535487
4-(1H-tetrazol-1-yl)phenyl 4-fluorobenzoate
CID 2640862
3-(1H-tetrazol-1-yl)phenyl 2-fluorobenzoate
CID 4822504

Frequently Asked Questions

What is the IUPAC name of [3-(tetrazol-1-yl)phenyl] 2-chlorobenzoate?
The IUPAC name of [3-(tetrazol-1-yl)phenyl] 2-chlorobenzoate (CID 856195) is [3-(tetrazol-1-yl)phenyl] 2-chlorobenzoate.
What is the SMILES notation for [3-(tetrazol-1-yl)phenyl] 2-chlorobenzoate?
The canonical SMILES for [3-(tetrazol-1-yl)phenyl] 2-chlorobenzoate is O=C(Oc1cccc(-n2cnnn2)c1)c1ccccc1Cl.
What is the InChIKey of [3-(tetrazol-1-yl)phenyl] 2-chlorobenzoate?
The InChIKey is JARBPSIYRAXJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O2/c15-13-7-2-1-6-12(13)14(20)21-11-5-3-4-10(8-11)19-9-16-17-18-19/h1-9H.
What are the key properties of [3-(tetrazol-1-yl)phenyl] 2-chlorobenzoate?
[3-(tetrazol-1-yl)phenyl] 2-chlorobenzoate has a molecular weight of 300.71 g/mol, XLogP of 2.53, 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] 2-chlorobenzoate is sourced from PubChem (CID 856195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).