3-bromo-1-nitronaphthalene

C10H6BrNO2 — CID 826291

IUPAC3-bromo-1-nitronaphthalene
SMILESO=[N+]([O-])c1cc(Br)cc2ccccc12
InChIInChI=1S/C10H6BrNO2/c11-8-5-7-3-1-2-4-9(7)10(6-8)12(13)14/h1-6H
InChIKeySYUKHFBRPMIOTK-UHFFFAOYSA-N
MW252.07 g/mol
LogP3.51
Rot. Bonds1

About 3-bromo-1-nitronaphthalene

3-bromo-1-nitronaphthalene (PubChem CID 826291) has the molecular formula C10H6BrNO2 and a molecular weight of 252.07 g/mol. Its IUPAC name is 3-bromo-1-nitronaphthalene.

Molecular Properties

Compound Name3-bromo-1-nitronaphthalene
PubChem CID826291
Molecular FormulaC10H6BrNO2
Molecular Weight252.07 g/mol
Exact Mass250.96
IUPAC Name3-bromo-1-nitronaphthalene
SMILESO=[N+]([O-])c1cc(Br)cc2ccccc12
InChIInChI=1S/C10H6BrNO2/c11-8-5-7-3-1-2-4-9(7)10(6-8)12(13)14/h1-6H
InChIKeySYUKHFBRPMIOTK-UHFFFAOYSA-N
XLogP3.51
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 53.51
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-nitronaphthalene;hydrate
CID 174470741
1,2,3-trinitronaphthalene
CID 22719066
2,3-dinitrohexacene
CID 101108857
chrysene;6-nitrochrysene
CID 161186476
3-(iodomethoxy)-1-nitronaphthalene
CID 89486943
formonitrile;1-nitronaphthalene
CID 174387830
6-bromo-1-(6-bromo-2-nitronaphthalen-1-yl)-2-nitronaphthalene
CID 168836213
methane;6-nitrochrysene
CID 87770303
1-bromo-2-methyl-4-nitronaphthalene
CID 121218286
1,1'-biphenyl;1-nitronaphthalene
CID 174805071
azanylidyneazanium;1-nitronaphthalene;chloride
CID 23454944
21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 138728383

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-nitronaphthalene?
The IUPAC name of 3-bromo-1-nitronaphthalene (CID 826291) is 3-bromo-1-nitronaphthalene.
What is the SMILES notation for 3-bromo-1-nitronaphthalene?
The canonical SMILES for 3-bromo-1-nitronaphthalene is O=[N+]([O-])c1cc(Br)cc2ccccc12.
What is the InChIKey of 3-bromo-1-nitronaphthalene?
The InChIKey is SYUKHFBRPMIOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO2/c11-8-5-7-3-1-2-4-9(7)10(6-8)12(13)14/h1-6H.
What are the key properties of 3-bromo-1-nitronaphthalene?
3-bromo-1-nitronaphthalene has a molecular weight of 252.07 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-nitronaphthalene is sourced from PubChem (CID 826291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).