4-(bromomethyl)-2-methoxy-1-nitrobenzene

C8H8BrNO3 — CID 12621604

IUPAC4-(bromomethyl)-2-methoxy-1-nitrobenzene
SMILESCOc1cc(CBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H8BrNO3/c1-13-8-4-6(5-9)2-3-7(8)10(11)12/h2-4H,5H2,1H3
InChIKeyZDMISTLJKQDGTB-UHFFFAOYSA-N
MW246.06 g/mol
LogP2.50
Rot. Bonds3

About 4-(bromomethyl)-2-methoxy-1-nitrobenzene

4-(bromomethyl)-2-methoxy-1-nitrobenzene (PubChem CID 12621604) has the molecular formula C8H8BrNO3 and a molecular weight of 246.06 g/mol. Its IUPAC name is 4-(bromomethyl)-2-methoxy-1-nitrobenzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-methoxy-1-nitrobenzene
PubChem CID12621604
Molecular FormulaC8H8BrNO3
Molecular Weight246.06 g/mol
Exact Mass244.97
IUPAC Name4-(bromomethyl)-2-methoxy-1-nitrobenzene
SMILESCOc1cc(CBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H8BrNO3/c1-13-8-4-6(5-9)2-3-7(8)10(11)12/h2-4H,5H2,1H3
InChIKeyZDMISTLJKQDGTB-UHFFFAOYSA-N
XLogP2.50
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(bromomethyl)-2-methoxy-1-nitrobenzene?
The IUPAC name of 4-(bromomethyl)-2-methoxy-1-nitrobenzene (CID 12621604) is 4-(bromomethyl)-2-methoxy-1-nitrobenzene.
What is the SMILES notation for 4-(bromomethyl)-2-methoxy-1-nitrobenzene?
The canonical SMILES for 4-(bromomethyl)-2-methoxy-1-nitrobenzene is COc1cc(CBr)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(bromomethyl)-2-methoxy-1-nitrobenzene?
The InChIKey is ZDMISTLJKQDGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3/c1-13-8-4-6(5-9)2-3-7(8)10(11)12/h2-4H,5H2,1H3.
What are the key properties of 4-(bromomethyl)-2-methoxy-1-nitrobenzene?
4-(bromomethyl)-2-methoxy-1-nitrobenzene has a molecular weight of 246.06 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-methoxy-1-nitrobenzene is sourced from PubChem (CID 12621604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).