1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene

C9H10BrNO4 — CID 3016812

IUPAC1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene
SMILESCOc1cc(CBr)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C9H10BrNO4/c1-14-8-3-6(5-10)7(11(12)13)4-9(8)15-2/h3-4H,5H2,1-2H3
InChIKeyUEKFEYNZISYRRH-UHFFFAOYSA-N
MW276.09 g/mol
LogP2.51
Rot. Bonds4

About 1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene

1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene (PubChem CID 3016812) has the molecular formula C9H10BrNO4 and a molecular weight of 276.09 g/mol. Its IUPAC name is 1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene
PubChem CID3016812
Molecular FormulaC9H10BrNO4
Molecular Weight276.09 g/mol
Exact Mass274.98
IUPAC Name1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene
SMILESCOc1cc(CBr)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C9H10BrNO4/c1-14-8-3-6(5-10)7(11(12)13)4-9(8)15-2/h3-4H,5H2,1-2H3
InChIKeyUEKFEYNZISYRRH-UHFFFAOYSA-N
XLogP2.51
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene?
The IUPAC name of 1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene (CID 3016812) is 1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene.
What is the SMILES notation for 1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene?
The canonical SMILES for 1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene is COc1cc(CBr)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene?
The InChIKey is UEKFEYNZISYRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4/c1-14-8-3-6(5-10)7(11(12)13)4-9(8)15-2/h3-4H,5H2,1-2H3.
What are the key properties of 1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene?
1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene has a molecular weight of 276.09 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene is sourced from PubChem (CID 3016812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).