3-(bromomethyl)-1,2,4-trimethoxy-5-nitrobenzene

C10H12BrNO5 — CID 11370207

IUPAC3-(bromomethyl)-1,2,4-trimethoxy-5-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])c(OC)c(CBr)c1OC
InChIInChI=1S/C10H12BrNO5/c1-15-8-4-7(12(13)14)9(16-2)6(5-11)10(8)17-3/h4H,5H2,1-3H3
InChIKeyWNRKRJQRILBDPF-UHFFFAOYSA-N
MW306.11 g/mol
LogP2.52
Rot. Bonds5

About 3-(bromomethyl)-1,2,4-trimethoxy-5-nitrobenzene

3-(bromomethyl)-1,2,4-trimethoxy-5-nitrobenzene (PubChem CID 11370207) has the molecular formula C10H12BrNO5 and a molecular weight of 306.11 g/mol. Its IUPAC name is 3-(bromomethyl)-1,2,4-trimethoxy-5-nitrobenzene.

Molecular Properties

Compound Name3-(bromomethyl)-1,2,4-trimethoxy-5-nitrobenzene
PubChem CID11370207
Molecular FormulaC10H12BrNO5
Molecular Weight306.11 g/mol
Exact Mass304.99
IUPAC Name3-(bromomethyl)-1,2,4-trimethoxy-5-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])c(OC)c(CBr)c1OC
InChIInChI=1S/C10H12BrNO5/c1-15-8-4-7(12(13)14)9(16-2)6(5-11)10(8)17-3/h4H,5H2,1-3H3
InChIKeyWNRKRJQRILBDPF-UHFFFAOYSA-N
XLogP2.52
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.11
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(bromomethyl)-1,2,4-trimethoxy-5-nitrobenzene?
The IUPAC name of 3-(bromomethyl)-1,2,4-trimethoxy-5-nitrobenzene (CID 11370207) is 3-(bromomethyl)-1,2,4-trimethoxy-5-nitrobenzene.
What is the SMILES notation for 3-(bromomethyl)-1,2,4-trimethoxy-5-nitrobenzene?
The canonical SMILES for 3-(bromomethyl)-1,2,4-trimethoxy-5-nitrobenzene is COc1cc([N+](=O)[O-])c(OC)c(CBr)c1OC.
What is the InChIKey of 3-(bromomethyl)-1,2,4-trimethoxy-5-nitrobenzene?
The InChIKey is WNRKRJQRILBDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO5/c1-15-8-4-7(12(13)14)9(16-2)6(5-11)10(8)17-3/h4H,5H2,1-3H3.
What are the key properties of 3-(bromomethyl)-1,2,4-trimethoxy-5-nitrobenzene?
3-(bromomethyl)-1,2,4-trimethoxy-5-nitrobenzene has a molecular weight of 306.11 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1,2,4-trimethoxy-5-nitrobenzene is sourced from PubChem (CID 11370207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).