2-(4-isocyanatophenyl)tetrazole

C8H5N5O — CID 169355090

IUPAC2-(4-isocyanatophenyl)tetrazole
SMILESO=C=Nc1ccc(-n2ncnn2)cc1
InChIInChI=1S/C8H5N5O/c14-6-9-7-1-3-8(4-2-7)13-11-5-10-12-13/h1-5H
InChIKeyAXFNYPQCXMWCNF-UHFFFAOYSA-N
MW187.16 g/mol
LogP0.63
Rot. Bonds2

About 2-(4-isocyanatophenyl)tetrazole

2-(4-isocyanatophenyl)tetrazole (PubChem CID 169355090) has the molecular formula C8H5N5O and a molecular weight of 187.16 g/mol. Its IUPAC name is 2-(4-isocyanatophenyl)tetrazole.

Molecular Properties

Compound Name2-(4-isocyanatophenyl)tetrazole
PubChem CID169355090
Molecular FormulaC8H5N5O
Molecular Weight187.16 g/mol
Exact Mass187.05
IUPAC Name2-(4-isocyanatophenyl)tetrazole
SMILESO=C=Nc1ccc(-n2ncnn2)cc1
InChIInChI=1S/C8H5N5O/c14-6-9-7-1-3-8(4-2-7)13-11-5-10-12-13/h1-5H
InChIKeyAXFNYPQCXMWCNF-UHFFFAOYSA-N
XLogP0.63
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyanatophenyl)tetrazole?
The IUPAC name of 2-(4-isocyanatophenyl)tetrazole (CID 169355090) is 2-(4-isocyanatophenyl)tetrazole.
What is the SMILES notation for 2-(4-isocyanatophenyl)tetrazole?
The canonical SMILES for 2-(4-isocyanatophenyl)tetrazole is O=C=Nc1ccc(-n2ncnn2)cc1.
What is the InChIKey of 2-(4-isocyanatophenyl)tetrazole?
The InChIKey is AXFNYPQCXMWCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5O/c14-6-9-7-1-3-8(4-2-7)13-11-5-10-12-13/h1-5H.
What are the key properties of 2-(4-isocyanatophenyl)tetrazole?
2-(4-isocyanatophenyl)tetrazole has a molecular weight of 187.16 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanatophenyl)tetrazole is sourced from PubChem (CID 169355090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).