[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone

C20H20N6O6 — CID 151977503

IUPAC[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone
SMILESNC1(c2nn[nH]n2)COc2cccc(C(=O)c3ccc(OCCCC[N+](=O)[O-])cc3)c2O1
InChIInChI=1S/C20H20N6O6/c21-20(19-22-24-25-23-19)12-31-16-5-3-4-15(18(16)32-20)17(27)13-6-8-14(9-7-13)30-11-2-1-10-26(28)29/h3-9H,1-2,10-12,21H2,(H,22,23,24,25)
InChIKeyUBYVRABQHIIQDL-UHFFFAOYSA-N
MW440.42 g/mol
LogP1.45
Rot. Bonds9

About [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone

[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone (PubChem CID 151977503) has the molecular formula C20H20N6O6 and a molecular weight of 440.42 g/mol. Its IUPAC name is [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone
PubChem CID151977503
Molecular FormulaC20H20N6O6
Molecular Weight440.42 g/mol
Exact Mass440.14
IUPAC Name[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone
SMILESNC1(c2nn[nH]n2)COc2cccc(C(=O)c3ccc(OCCCC[N+](=O)[O-])cc3)c2O1
InChIInChI=1S/C20H20N6O6/c21-20(19-22-24-25-23-19)12-31-16-5-3-4-15(18(16)32-20)17(27)13-6-8-14(9-7-13)30-11-2-1-10-26(28)29/h3-9H,1-2,10-12,21H2,(H,22,23,24,25)
InChIKeyUBYVRABQHIIQDL-UHFFFAOYSA-N
XLogP1.45
TPSA168.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone
CID 67659510
[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone
CID 154033503
1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[2-methyl-4-(4-methylpentoxy)phenyl]prop-2-en-1-one
CID 150080899
3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid
CID 152633950
2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid
CID 150515916
4-octoxy-N-[2-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzofuran-7-yl]benzamide
CID 14884523
4-(4-phenylbutoxy)-N-[2-(2H-tetrazol-5-yl)-3,4-dihydro-1,2-benzoxazin-8-yl]benzamide
CID 19387973
3-[4-(3-phenylpropoxy)phenyl]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54434575
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
[amino-[4-[6-[4-[amino(azaniumylidene)methyl]phenoxy]hexoxy]phenyl]methylidene]azanium
CID 51381298
(4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate
CID 55861432
(3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone
CID 106647389

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone?
The IUPAC name of [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone (CID 151977503) is [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone.
What is the SMILES notation for [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone?
The canonical SMILES for [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone is NC1(c2nn[nH]n2)COc2cccc(C(=O)c3ccc(OCCCC[N+](=O)[O-])cc3)c2O1.
What is the InChIKey of [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone?
The InChIKey is UBYVRABQHIIQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O6/c21-20(19-22-24-25-23-19)12-31-16-5-3-4-15(18(16)32-20)17(27)13-6-8-14(9-7-13)30-11-2-1-10-26(28)29/h3-9H,1-2,10-12,21H2,(H,22,23,24,25).
What are the key properties of [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone?
[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone has a molecular weight of 440.42 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone is sourced from PubChem (CID 151977503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).