1-tert-butylperoxy-2-nitro-1,2,3,4-tetrahydronaphthalene

C14H19NO4 — CID 154711383

IUPAC1-tert-butylperoxy-2-nitro-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)(C)OOC1c2ccccc2CCC1[N+](=O)[O-]
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-18-13-11-7-5-4-6-10(11)8-9-12(13)15(16)17/h4-7,12-13H,8-9H2,1-3H3
InChIKeyKIGJULQLSYIYEB-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.07
Rot. Bonds3

About 1-tert-butylperoxy-2-nitro-1,2,3,4-tetrahydronaphthalene

1-tert-butylperoxy-2-nitro-1,2,3,4-tetrahydronaphthalene (PubChem CID 154711383) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-tert-butylperoxy-2-nitro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1-tert-butylperoxy-2-nitro-1,2,3,4-tetrahydronaphthalene
PubChem CID154711383
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-tert-butylperoxy-2-nitro-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)(C)OOC1c2ccccc2CCC1[N+](=O)[O-]
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-18-13-11-7-5-4-6-10(11)8-9-12(13)15(16)17/h4-7,12-13H,8-9H2,1-3H3
InChIKeyKIGJULQLSYIYEB-UHFFFAOYSA-N
XLogP3.07
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate
CID 139725441
2,3-dihydro-1H-inden-1-yl 2,2-dimethylpropanoate
CID 10262840
1-nitro-3,4-dihydro-1H-naphthalen-2-one
CID 87514062
[(1R,2S)-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
CID 56958393
tris(2,3-dihydro-1H-inden-1-ol);ethane
CID 19770523
(1S,2S)-2-methyl-1-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 157427807
6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate
CID 101012492
methyl (1S,2S)-2-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 102001294
aluminum;(1R,2S)-1,2,3,4-tetrahydronaphthalene-1,2-diolate;chloride
CID 101086036
[(1R)-2,3-dihydro-1H-inden-1-yl]methyl acetate
CID 129405873
2-[(1R)-2,3-dihydro-1H-inden-1-yl]acetate
CID 21310563
[(1S)-2,3-dihydro-1H-inden-1-yl]-trimethylazanium
CID 57317290

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylperoxy-2-nitro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1-tert-butylperoxy-2-nitro-1,2,3,4-tetrahydronaphthalene (CID 154711383) is 1-tert-butylperoxy-2-nitro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1-tert-butylperoxy-2-nitro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1-tert-butylperoxy-2-nitro-1,2,3,4-tetrahydronaphthalene is CC(C)(C)OOC1c2ccccc2CCC1[N+](=O)[O-].
What is the InChIKey of 1-tert-butylperoxy-2-nitro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is KIGJULQLSYIYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)19-18-13-11-7-5-4-6-10(11)8-9-12(13)15(16)17/h4-7,12-13H,8-9H2,1-3H3.
What are the key properties of 1-tert-butylperoxy-2-nitro-1,2,3,4-tetrahydronaphthalene?
1-tert-butylperoxy-2-nitro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 265.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylperoxy-2-nitro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 154711383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).