1-bromo-4-nitronaphthalene

C10H6BrNO2 — CID 4587144

IUPAC1-bromo-4-nitronaphthalene
SMILESO=[N+]([O-])c1ccc(Br)c2ccccc12
InChIInChI=1S/C10H6BrNO2/c11-9-5-6-10(12(13)14)8-4-2-1-3-7(8)9/h1-6H
InChIKeyOUENKLKXUFZIPK-UHFFFAOYSA-N
MW252.07 g/mol
LogP3.51
Rot. Bonds1

About 1-bromo-4-nitronaphthalene

1-bromo-4-nitronaphthalene (PubChem CID 4587144) has the molecular formula C10H6BrNO2 and a molecular weight of 252.07 g/mol. Its IUPAC name is 1-bromo-4-nitronaphthalene.

Molecular Properties

Compound Name1-bromo-4-nitronaphthalene
PubChem CID4587144
Molecular FormulaC10H6BrNO2
Molecular Weight252.07 g/mol
Exact Mass250.96
IUPAC Name1-bromo-4-nitronaphthalene
SMILESO=[N+]([O-])c1ccc(Br)c2ccccc12
InChIInChI=1S/C10H6BrNO2/c11-9-5-6-10(12(13)14)8-4-2-1-3-7(8)9/h1-6H
InChIKeyOUENKLKXUFZIPK-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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-nitronaphthalene?
The IUPAC name of 1-bromo-4-nitronaphthalene (CID 4587144) is 1-bromo-4-nitronaphthalene.
What is the SMILES notation for 1-bromo-4-nitronaphthalene?
The canonical SMILES for 1-bromo-4-nitronaphthalene is O=[N+]([O-])c1ccc(Br)c2ccccc12.
What is the InChIKey of 1-bromo-4-nitronaphthalene?
The InChIKey is OUENKLKXUFZIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO2/c11-9-5-6-10(12(13)14)8-4-2-1-3-7(8)9/h1-6H.
What are the key properties of 1-bromo-4-nitronaphthalene?
1-bromo-4-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 1-bromo-4-nitronaphthalene is sourced from PubChem (CID 4587144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).