1-butyl-5-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]tetrazole

C19H21N5O4 — CID 7736886

IUPAC1-butyl-5-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]tetrazole
SMILESCCCCn1nnnc1COc1ccc([N+](=O)[O-])cc1-c1ccc(OC)cc1
InChIInChI=1S/C19H21N5O4/c1-3-4-11-23-19(20-21-22-23)13-28-18-10-7-15(24(25)26)12-17(18)14-5-8-16(27-2)9-6-14/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyAWUVEQQZECMBDZ-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.64
Rot. Bonds9

About 1-butyl-5-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]tetrazole

1-butyl-5-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]tetrazole (PubChem CID 7736886) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is 1-butyl-5-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]tetrazole.

Molecular Properties

Compound Name1-butyl-5-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]tetrazole
PubChem CID7736886
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name1-butyl-5-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]tetrazole
SMILESCCCCn1nnnc1COc1ccc([N+](=O)[O-])cc1-c1ccc(OC)cc1
InChIInChI=1S/C19H21N5O4/c1-3-4-11-23-19(20-21-22-23)13-28-18-10-7-15(24(25)26)12-17(18)14-5-8-16(27-2)9-6-14/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyAWUVEQQZECMBDZ-UHFFFAOYSA-N
XLogP3.64
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.64
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 1-butyl-5-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]tetrazole?
The IUPAC name of 1-butyl-5-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]tetrazole (CID 7736886) is 1-butyl-5-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]tetrazole.
What is the SMILES notation for 1-butyl-5-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]tetrazole?
The canonical SMILES for 1-butyl-5-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]tetrazole is CCCCn1nnnc1COc1ccc([N+](=O)[O-])cc1-c1ccc(OC)cc1.
What is the InChIKey of 1-butyl-5-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]tetrazole?
The InChIKey is AWUVEQQZECMBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-3-4-11-23-19(20-21-22-23)13-28-18-10-7-15(24(25)26)12-17(18)14-5-8-16(27-2)9-6-14/h5-10,12H,3-4,11,13H2,1-2H3.
What are the key properties of 1-butyl-5-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]tetrazole?
1-butyl-5-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]tetrazole has a molecular weight of 383.41 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]tetrazole is sourced from PubChem (CID 7736886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).