1-(bromomethyl)-2-methoxy-3-nitrobenzene

C8H8BrNO3 — CID 18622077

IUPAC1-(bromomethyl)-2-methoxy-3-nitrobenzene
SMILESCOc1c(CBr)cccc1[N+](=O)[O-]
InChIInChI=1S/C8H8BrNO3/c1-13-8-6(5-9)3-2-4-7(8)10(11)12/h2-4H,5H2,1H3
InChIKeyMHRLIQPEMLEVJA-UHFFFAOYSA-N
MW246.06 g/mol
LogP2.50
Rot. Bonds3

About 1-(bromomethyl)-2-methoxy-3-nitrobenzene

1-(bromomethyl)-2-methoxy-3-nitrobenzene (PubChem CID 18622077) has the molecular formula C8H8BrNO3 and a molecular weight of 246.06 g/mol. Its IUPAC name is 1-(bromomethyl)-2-methoxy-3-nitrobenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-methoxy-3-nitrobenzene
PubChem CID18622077
Molecular FormulaC8H8BrNO3
Molecular Weight246.06 g/mol
Exact Mass244.97
IUPAC Name1-(bromomethyl)-2-methoxy-3-nitrobenzene
SMILESCOc1c(CBr)cccc1[N+](=O)[O-]
InChIInChI=1S/C8H8BrNO3/c1-13-8-6(5-9)3-2-4-7(8)10(11)12/h2-4H,5H2,1H3
InChIKeyMHRLIQPEMLEVJA-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 1-(bromomethyl)-2-methoxy-3-nitrobenzene?
The IUPAC name of 1-(bromomethyl)-2-methoxy-3-nitrobenzene (CID 18622077) is 1-(bromomethyl)-2-methoxy-3-nitrobenzene.
What is the SMILES notation for 1-(bromomethyl)-2-methoxy-3-nitrobenzene?
The canonical SMILES for 1-(bromomethyl)-2-methoxy-3-nitrobenzene is COc1c(CBr)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(bromomethyl)-2-methoxy-3-nitrobenzene?
The InChIKey is MHRLIQPEMLEVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3/c1-13-8-6(5-9)3-2-4-7(8)10(11)12/h2-4H,5H2,1H3.
What are the key properties of 1-(bromomethyl)-2-methoxy-3-nitrobenzene?
1-(bromomethyl)-2-methoxy-3-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 1-(bromomethyl)-2-methoxy-3-nitrobenzene is sourced from PubChem (CID 18622077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).