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

C13H13Br2NO2 — CID 89063950

IUPAC1-(1,1-dibromoprop-1-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene
SMILESCC(=C(Br)Br)C1CCCc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C13H13Br2NO2/c1-8(13(14)15)9-4-2-6-11-10(9)5-3-7-12(11)16(17)18/h3,5,7,9H,2,4,6H2,1H3
InChIKeyBOGLWQOCGITGCC-UHFFFAOYSA-N
MW375.06 g/mol
LogP5.04
Rot. Bonds2

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

1-(1,1-dibromoprop-1-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene (PubChem CID 89063950) has the molecular formula C13H13Br2NO2 and a molecular weight of 375.06 g/mol. Its IUPAC name is 1-(1,1-dibromoprop-1-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1-(1,1-dibromoprop-1-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene
PubChem CID89063950
Molecular FormulaC13H13Br2NO2
Molecular Weight375.06 g/mol
Exact Mass372.93
IUPAC Name1-(1,1-dibromoprop-1-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene
SMILESCC(=C(Br)Br)C1CCCc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C13H13Br2NO2/c1-8(13(14)15)9-4-2-6-11-10(9)5-3-7-12(11)16(17)18/h3,5,7,9H,2,4,6H2,1H3
InChIKeyBOGLWQOCGITGCC-UHFFFAOYSA-N
XLogP5.04
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.06
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

1-(3-ethylpent-2-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene
CID 70821643
(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
2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride
CID 66793847
4-methyl-1-(4-nitro-2,3-dihydro-1H-inden-1-yl)piperidine
CID 165486714
4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 86600499
4-nitro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 86600498
2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol
CID 159298843
6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride
CID 71432349
1-[4-(2-nitrophenyl)cyclohexyl]ethanone
CID 66545564
2-(2-nitrophenyl)cyclohexan-1-ol
CID 82242231
5-nitro-1,2,3,4-tetrahydroquinoline;hydrochloride
CID 71432719

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dibromoprop-1-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1-(1,1-dibromoprop-1-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene (CID 89063950) is 1-(1,1-dibromoprop-1-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1-(1,1-dibromoprop-1-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1-(1,1-dibromoprop-1-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene is CC(=C(Br)Br)C1CCCc2c1cccc2[N+](=O)[O-].
What is the InChIKey of 1-(1,1-dibromoprop-1-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is BOGLWQOCGITGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO2/c1-8(13(14)15)9-4-2-6-11-10(9)5-3-7-12(11)16(17)18/h3,5,7,9H,2,4,6H2,1H3.
What are the key properties of 1-(1,1-dibromoprop-1-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene?
1-(1,1-dibromoprop-1-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 375.06 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dibromoprop-1-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 89063950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).