1-(diazonioamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalene

C16H22N3O3+ — CID 91000885

IUPAC1-(diazonioamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)(C)OC(=O)COc1cccc2c1CCCC2N[N+]#N
InChIInChI=1S/C16H22N3O3/c1-16(2,3)22-15(20)10-21-14-9-5-6-11-12(14)7-4-8-13(11)18-19-17/h5-6,9,13,18H,4,7-8,10H2,1-3H3/q+1
InChIKeyJDIUAYTZPHAVFD-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.14
Rot. Bonds4

About 1-(diazonioamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalene

1-(diazonioamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalene (PubChem CID 91000885) has the molecular formula C16H22N3O3+ and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-(diazonioamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1-(diazonioamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalene
PubChem CID91000885
Molecular FormulaC16H22N3O3+
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC Name1-(diazonioamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)(C)OC(=O)COc1cccc2c1CCCC2N[N+]#N
InChIInChI=1S/C16H22N3O3/c1-16(2,3)22-15(20)10-21-14-9-5-6-11-12(14)7-4-8-13(11)18-19-17/h5-6,9,13,18H,4,7-8,10H2,1-3H3/q+1
InChIKeyJDIUAYTZPHAVFD-UHFFFAOYSA-N
XLogP3.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_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-(diazonioamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1-(diazonioamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalene (CID 91000885) is 1-(diazonioamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1-(diazonioamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1-(diazonioamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalene is CC(C)(C)OC(=O)COc1cccc2c1CCCC2N[N+]#N.
What is the InChIKey of 1-(diazonioamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is JDIUAYTZPHAVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N3O3/c1-16(2,3)22-15(20)10-21-14-9-5-6-11-12(14)7-4-8-13(11)18-19-17/h5-6,9,13,18H,4,7-8,10H2,1-3H3/q+1.
What are the key properties of 1-(diazonioamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalene?
1-(diazonioamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 304.37 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diazonioamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 91000885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).