5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole

C12H13N5O3 — CID 122423606

IUPAC5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole
SMILESO=[N+]([O-])c1ccc(-c2nnn(C3CCCCO3)n2)cc1
InChIInChI=1S/C12H13N5O3/c18-17(19)10-6-4-9(5-7-10)12-13-15-16(14-12)11-3-1-2-8-20-11/h4-7,11H,1-3,8H2
InChIKeyCSECKLNXVNMVPV-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.95
Rot. Bonds3

About 5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole

5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole (PubChem CID 122423606) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole.

Molecular Properties

Compound Name5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole
PubChem CID122423606
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole
SMILESO=[N+]([O-])c1ccc(-c2nnn(C3CCCCO3)n2)cc1
InChIInChI=1S/C12H13N5O3/c18-17(19)10-6-4-9(5-7-10)12-13-15-16(14-12)11-3-1-2-8-20-11/h4-7,11H,1-3,8H2
InChIKeyCSECKLNXVNMVPV-UHFFFAOYSA-N
XLogP1.95
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-nitro-1-(oxan-2-yl)benzotriazole
CID 15147635
3-iodo-6-nitro-1-(oxan-2-yl)indazole
CID 23577850
N-(1,4-dioxan-2-ylmethyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
CID 3213442
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
5-(4-nitrophenyl)-1-(oxan-2-yl)-3-[(3-propan-2-ylphenoxy)methyl]pyrazole
CID 138481284
3-ethenyl-6-nitro-1-(oxan-2-yl)indazole
CID 22136521
(2R)-2-(4-nitrophenoxy)oxane
CID 101172898
2-butyl-5-(4-nitrophenyl)tetrazole
CID 122455237
N,N-diethylethanamine;6-hydroxy-N-[4-[2-(oxan-2-yl)tetrazol-5-yl]phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 122423595
5-(4-nitrophenyl)-2-trityltetrazole
CID 12035042
trans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol
CID 102735263
4-nitro-1-(oxan-2-yl)imidazole
CID 170352371

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole?
The IUPAC name of 5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole (CID 122423606) is 5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole.
What is the SMILES notation for 5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole?
The canonical SMILES for 5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole is O=[N+]([O-])c1ccc(-c2nnn(C3CCCCO3)n2)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole?
The InChIKey is CSECKLNXVNMVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c18-17(19)10-6-4-9(5-7-10)12-13-15-16(14-12)11-3-1-2-8-20-11/h4-7,11H,1-3,8H2.
What are the key properties of 5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole?
5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole has a molecular weight of 275.27 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole is sourced from PubChem (CID 122423606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).