(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate

C15H11N5O4 — CID 27687882

IUPAC(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate
SMILESO=C(OCc1nnnn1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11N5O4/c21-15(11-5-4-8-13(9-11)20(22)23)24-10-14-16-17-18-19(14)12-6-2-1-3-7-12/h1-9H,10H2
InChIKeyWZGBWTBGBVYCAK-UHFFFAOYSA-N
MW325.28 g/mol
LogP1.93
Rot. Bonds5

About (1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate

(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate (PubChem CID 27687882) has the molecular formula C15H11N5O4 and a molecular weight of 325.28 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate
PubChem CID27687882
Molecular FormulaC15H11N5O4
Molecular Weight325.28 g/mol
Exact Mass325.08
IUPAC Name(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate
SMILESO=C(OCc1nnnn1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11N5O4/c21-15(11-5-4-8-13(9-11)20(22)23)24-10-14-16-17-18-19(14)12-6-2-1-3-7-12/h1-9H,10H2
InChIKeyWZGBWTBGBVYCAK-UHFFFAOYSA-N
XLogP1.93
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.93
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'}

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Related Compounds

5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole
CID 9440015
(1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate
CID 27723786
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
2-[1-(4-nitrophenyl)tetrazol-5-yl]acetamide
CID 3054060
(1-phenyltetrazol-5-yl)methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 27789679
5-(3-nitrophenoxy)-1-phenyltetrazole
CID 2833287
5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319143
[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 30938426
benzamidomethyl 3-nitrobenzoate
CID 4614557
[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 30937585
(1-phenyltetrazol-5-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate
CID 38910486
[3-(tetrazol-1-yl)phenyl] 3-nitrobenzoate
CID 769957

Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate (CID 27687882) is (1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate is O=C(OCc1nnnn1-c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate?
The InChIKey is WZGBWTBGBVYCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O4/c21-15(11-5-4-8-13(9-11)20(22)23)24-10-14-16-17-18-19(14)12-6-2-1-3-7-12/h1-9H,10H2.
What are the key properties of (1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate?
(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate has a molecular weight of 325.28 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate is sourced from PubChem (CID 27687882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).