1-(bromomethyl)-3-methyl-5-nitrobenzene

C8H8BrNO2 — CID 23001419

IUPAC1-(bromomethyl)-3-methyl-5-nitrobenzene
SMILESCc1cc(CBr)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8BrNO2/c1-6-2-7(5-9)4-8(3-6)10(11)12/h2-4H,5H2,1H3
InChIKeyHAZNQZPKIIYODB-UHFFFAOYSA-N
MW230.06 g/mol
LogP2.80
Rot. Bonds2

About 1-(bromomethyl)-3-methyl-5-nitrobenzene

1-(bromomethyl)-3-methyl-5-nitrobenzene (PubChem CID 23001419) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 1-(bromomethyl)-3-methyl-5-nitrobenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-methyl-5-nitrobenzene
PubChem CID23001419
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name1-(bromomethyl)-3-methyl-5-nitrobenzene
SMILESCc1cc(CBr)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8BrNO2/c1-6-2-7(5-9)4-8(3-6)10(11)12/h2-4H,5H2,1H3
InChIKeyHAZNQZPKIIYODB-UHFFFAOYSA-N
XLogP2.80
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3-methyl-5-nitrobenzene?
The IUPAC name of 1-(bromomethyl)-3-methyl-5-nitrobenzene (CID 23001419) is 1-(bromomethyl)-3-methyl-5-nitrobenzene.
What is the SMILES notation for 1-(bromomethyl)-3-methyl-5-nitrobenzene?
The canonical SMILES for 1-(bromomethyl)-3-methyl-5-nitrobenzene is Cc1cc(CBr)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(bromomethyl)-3-methyl-5-nitrobenzene?
The InChIKey is HAZNQZPKIIYODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-6-2-7(5-9)4-8(3-6)10(11)12/h2-4H,5H2,1H3.
What are the key properties of 1-(bromomethyl)-3-methyl-5-nitrobenzene?
1-(bromomethyl)-3-methyl-5-nitrobenzene has a molecular weight of 230.06 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-methyl-5-nitrobenzene is sourced from PubChem (CID 23001419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).