1-(3-ethylpent-2-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene

C17H23NO2 — CID 70821643

IUPAC1-(3-ethylpent-2-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene
SMILESCCC(CC)=C(C)C1CCCc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C17H23NO2/c1-4-13(5-2)12(3)14-8-6-10-16-15(14)9-7-11-17(16)18(19)20/h7,9,11,14H,4-6,8,10H2,1-3H3
InChIKeyQPFDENRXMZHKFA-UHFFFAOYSA-N
MW273.38 g/mol
LogP5.15
Rot. Bonds4

About 1-(3-ethylpent-2-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene

1-(3-ethylpent-2-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene (PubChem CID 70821643) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-(3-ethylpent-2-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1-(3-ethylpent-2-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene
PubChem CID70821643
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-(3-ethylpent-2-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene
SMILESCCC(CC)=C(C)C1CCCc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C17H23NO2/c1-4-13(5-2)12(3)14-8-6-10-16-15(14)9-7-11-17(16)18(19)20/h7,9,11,14H,4-6,8,10H2,1-3H3
InChIKeyQPFDENRXMZHKFA-UHFFFAOYSA-N
XLogP5.15
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.38
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-(1,1-dibromoprop-1-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene
CID 89063950
(2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid
CID 67627619
(1R)-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 130704024
4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 86600499
2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride
CID 66793847
4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 86600498
4-methyl-1-(4-nitro-2,3-dihydro-1H-inden-1-yl)piperidine
CID 165486714
N,N-diethyl-4-[[(5R)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-3-nitrobenzenesulfonamide
CID 8565777
1-[4-(2-nitrophenyl)cyclohexyl]ethanone
CID 66545564
2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol
CID 159298843
N'-[2-(2-nitrophenoxy)acetyl]-1,2,3,4-tetrahydronaphthalene-1-carbohydrazide
CID 42947058
6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride
CID 71432349

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylpent-2-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1-(3-ethylpent-2-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene (CID 70821643) is 1-(3-ethylpent-2-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1-(3-ethylpent-2-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1-(3-ethylpent-2-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene is CCC(CC)=C(C)C1CCCc2c1cccc2[N+](=O)[O-].
What is the InChIKey of 1-(3-ethylpent-2-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is QPFDENRXMZHKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-4-13(5-2)12(3)14-8-6-10-16-15(14)9-7-11-17(16)18(19)20/h7,9,11,14H,4-6,8,10H2,1-3H3.
What are the key properties of 1-(3-ethylpent-2-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene?
1-(3-ethylpent-2-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 273.38 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylpent-2-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 70821643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).