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

C14H9N5O4 — CID 769957

IUPAC[3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9N5O4/c20-14(10-3-1-5-12(7-10)19(21)22)23-13-6-2-4-11(8-13)18-9-15-16-17-18/h1-9H
InChIKeyVKHALTQJTPAKPR-UHFFFAOYSA-N
MW311.26 g/mol
LogP1.79
Rot. Bonds4

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

[3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate (PubChem CID 769957) has the molecular formula C14H9N5O4 and a molecular weight of 311.26 g/mol. Its IUPAC name is [3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate
PubChem CID769957
Molecular FormulaC14H9N5O4
Molecular Weight311.26 g/mol
Exact Mass311.07
IUPAC Name[3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9N5O4/c20-14(10-3-1-5-12(7-10)19(21)22)23-13-6-2-4-11(8-13)18-9-15-16-17-18/h1-9H
InChIKeyVKHALTQJTPAKPR-UHFFFAOYSA-N
XLogP1.79
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(tetrazol-1-yl)phenyl] 4-bromobenzoate
CID 26897094
[3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate
CID 4822212
[3-(tetrazol-1-yl)phenyl] 4-fluorobenzoate
CID 1157241
(3-fluorophenyl) 3-nitrobenzoate
CID 4812693
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
(E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8813971
[4-(tetrazol-1-yl)phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7924925
naphthalen-2-yl 3-nitrobenzoate
CID 591453
(3,4-difluorophenyl) 3-nitrobenzoate
CID 8751762
[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate
CID 2925100
[3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 3-nitrobenzoate
CID 7007261
(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride
CID 158035461

Frequently Asked Questions

What is the IUPAC name of [3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate?
The IUPAC name of [3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate (CID 769957) is [3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate.
What is the SMILES notation for [3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate?
The canonical SMILES for [3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate is O=C(Oc1cccc(-n2cnnn2)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate?
The InChIKey is VKHALTQJTPAKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O4/c20-14(10-3-1-5-12(7-10)19(21)22)23-13-6-2-4-11(8-13)18-9-15-16-17-18/h1-9H.
What are the key properties of [3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate?
[3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate has a molecular weight of 311.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate is sourced from PubChem (CID 769957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).