4-bromo-2-nitro-1-phenylbenzene

C12H8BrNO2 — CID 15688873

IUPAC4-bromo-2-nitro-1-phenylbenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1-c1ccccc1
InChIInChI=1S/C12H8BrNO2/c13-10-6-7-11(12(8-10)14(15)16)9-4-2-1-3-5-9/h1-8H
InChIKeyGTJFRSVWOUWTDJ-UHFFFAOYSA-N
MW278.11 g/mol
LogP4.02
Rot. Bonds2

About 4-bromo-2-nitro-1-phenylbenzene

4-bromo-2-nitro-1-phenylbenzene (PubChem CID 15688873) has the molecular formula C12H8BrNO2 and a molecular weight of 278.11 g/mol. Its IUPAC name is 4-bromo-2-nitro-1-phenylbenzene.

Molecular Properties

Compound Name4-bromo-2-nitro-1-phenylbenzene
PubChem CID15688873
Molecular FormulaC12H8BrNO2
Molecular Weight278.11 g/mol
Exact Mass276.97
IUPAC Name4-bromo-2-nitro-1-phenylbenzene
SMILESO=[N+]([O-])c1cc(Br)ccc1-c1ccccc1
InChIInChI=1S/C12H8BrNO2/c13-10-6-7-11(12(8-10)14(15)16)9-4-2-1-3-5-9/h1-8H
InChIKeyGTJFRSVWOUWTDJ-UHFFFAOYSA-N
XLogP4.02
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 54.02
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 4-bromo-2-nitro-1-phenylbenzene?
The IUPAC name of 4-bromo-2-nitro-1-phenylbenzene (CID 15688873) is 4-bromo-2-nitro-1-phenylbenzene.
What is the SMILES notation for 4-bromo-2-nitro-1-phenylbenzene?
The canonical SMILES for 4-bromo-2-nitro-1-phenylbenzene is O=[N+]([O-])c1cc(Br)ccc1-c1ccccc1.
What is the InChIKey of 4-bromo-2-nitro-1-phenylbenzene?
The InChIKey is GTJFRSVWOUWTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO2/c13-10-6-7-11(12(8-10)14(15)16)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 4-bromo-2-nitro-1-phenylbenzene?
4-bromo-2-nitro-1-phenylbenzene has a molecular weight of 278.11 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-1-phenylbenzene is sourced from PubChem (CID 15688873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).