8-nitro-5-(phenylmethoxymethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepine

C17H15N5O4 — CID 153353090

IUPAC8-nitro-5-(phenylmethoxymethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepine
SMILESO=[N+]([O-])c1cccc2c1OCC(COCc1ccccc1)n1nnnc1-2
InChIInChI=1S/C17H15N5O4/c23-22(24)15-8-4-7-14-16(15)26-11-13(21-17(14)18-19-20-21)10-25-9-12-5-2-1-3-6-12/h1-8,13H,9-11H2
InChIKeyAKLCPPXIZDLSTG-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.40
Rot. Bonds5

About 8-nitro-5-(phenylmethoxymethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepine

8-nitro-5-(phenylmethoxymethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepine (PubChem CID 153353090) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is 8-nitro-5-(phenylmethoxymethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepine.

Molecular Properties

Compound Name8-nitro-5-(phenylmethoxymethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepine
PubChem CID153353090
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC Name8-nitro-5-(phenylmethoxymethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepine
SMILESO=[N+]([O-])c1cccc2c1OCC(COCc1ccccc1)n1nnnc1-2
InChIInChI=1S/C17H15N5O4/c23-22(24)15-8-4-7-14-16(15)26-11-13(21-17(14)18-19-20-21)10-25-9-12-5-2-1-3-6-12/h1-8,13H,9-11H2
InChIKeyAKLCPPXIZDLSTG-UHFFFAOYSA-N
XLogP2.40
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of 8-nitro-5-(phenylmethoxymethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepine?
The IUPAC name of 8-nitro-5-(phenylmethoxymethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepine (CID 153353090) is 8-nitro-5-(phenylmethoxymethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepine.
What is the SMILES notation for 8-nitro-5-(phenylmethoxymethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepine?
The canonical SMILES for 8-nitro-5-(phenylmethoxymethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepine is O=[N+]([O-])c1cccc2c1OCC(COCc1ccccc1)n1nnnc1-2.
What is the InChIKey of 8-nitro-5-(phenylmethoxymethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepine?
The InChIKey is AKLCPPXIZDLSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4/c23-22(24)15-8-4-7-14-16(15)26-11-13(21-17(14)18-19-20-21)10-25-9-12-5-2-1-3-6-12/h1-8,13H,9-11H2.
What are the key properties of 8-nitro-5-(phenylmethoxymethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepine?
8-nitro-5-(phenylmethoxymethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepine has a molecular weight of 353.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-5-(phenylmethoxymethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepine is sourced from PubChem (CID 153353090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).