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

C14H9ClN4O2 — CID 856200

IUPAC[3-(tetrazol-1-yl)phenyl] 3-chlorobenzoate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)c1cccc(Cl)c1
InChIInChI=1S/C14H9ClN4O2/c15-11-4-1-3-10(7-11)14(20)21-13-6-2-5-12(8-13)19-9-16-17-18-19/h1-9H
InChIKeyOCSUVPAWBIOUPM-UHFFFAOYSA-N
MW300.71 g/mol
LogP2.53
Rot. Bonds3

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

[3-(tetrazol-1-yl)phenyl] 3-chlorobenzoate (PubChem CID 856200) has the molecular formula C14H9ClN4O2 and a molecular weight of 300.71 g/mol. Its IUPAC name is [3-(tetrazol-1-yl)phenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[3-(tetrazol-1-yl)phenyl] 3-chlorobenzoate
PubChem CID856200
Molecular FormulaC14H9ClN4O2
Molecular Weight300.71 g/mol
Exact Mass300.04
IUPAC Name[3-(tetrazol-1-yl)phenyl] 3-chlorobenzoate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)c1cccc(Cl)c1
InChIInChI=1S/C14H9ClN4O2/c15-11-4-1-3-10(7-11)14(20)21-13-6-2-5-12(8-13)19-9-16-17-18-19/h1-9H
InChIKeyOCSUVPAWBIOUPM-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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Frequently Asked Questions

What is the IUPAC name of [3-(tetrazol-1-yl)phenyl] 3-chlorobenzoate?
The IUPAC name of [3-(tetrazol-1-yl)phenyl] 3-chlorobenzoate (CID 856200) is [3-(tetrazol-1-yl)phenyl] 3-chlorobenzoate.
What is the SMILES notation for [3-(tetrazol-1-yl)phenyl] 3-chlorobenzoate?
The canonical SMILES for [3-(tetrazol-1-yl)phenyl] 3-chlorobenzoate is O=C(Oc1cccc(-n2cnnn2)c1)c1cccc(Cl)c1.
What is the InChIKey of [3-(tetrazol-1-yl)phenyl] 3-chlorobenzoate?
The InChIKey is OCSUVPAWBIOUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O2/c15-11-4-1-3-10(7-11)14(20)21-13-6-2-5-12(8-13)19-9-16-17-18-19/h1-9H.
What are the key properties of [3-(tetrazol-1-yl)phenyl] 3-chlorobenzoate?
[3-(tetrazol-1-yl)phenyl] 3-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] 3-chlorobenzoate is sourced from PubChem (CID 856200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).