1-bromo-3-methoxy-5-(2-nitropropyl)benzene

C10H12BrNO3 — CID 24721657

IUPAC1-bromo-3-methoxy-5-(2-nitropropyl)benzene
SMILESCOc1cc(Br)cc(CC(C)[N+](=O)[O-])c1
InChIInChI=1S/C10H12BrNO3/c1-7(12(13)14)3-8-4-9(11)6-10(5-8)15-2/h4-7H,3H2,1-2H3
InChIKeyPOEOMOWSOVSUMF-UHFFFAOYSA-N
MW274.11 g/mol
LogP2.67
Rot. Bonds4

About 1-bromo-3-methoxy-5-(2-nitropropyl)benzene

1-bromo-3-methoxy-5-(2-nitropropyl)benzene (PubChem CID 24721657) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 1-bromo-3-methoxy-5-(2-nitropropyl)benzene.

Molecular Properties

Compound Name1-bromo-3-methoxy-5-(2-nitropropyl)benzene
PubChem CID24721657
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name1-bromo-3-methoxy-5-(2-nitropropyl)benzene
SMILESCOc1cc(Br)cc(CC(C)[N+](=O)[O-])c1
InChIInChI=1S/C10H12BrNO3/c1-7(12(13)14)3-8-4-9(11)6-10(5-8)15-2/h4-7H,3H2,1-2H3
InChIKeyPOEOMOWSOVSUMF-UHFFFAOYSA-N
XLogP2.67
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-3-methoxy-5-(2-nitropropyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methoxy-5-(2-nitropropyl)benzene?
The IUPAC name of 1-bromo-3-methoxy-5-(2-nitropropyl)benzene (CID 24721657) is 1-bromo-3-methoxy-5-(2-nitropropyl)benzene.
What is the SMILES notation for 1-bromo-3-methoxy-5-(2-nitropropyl)benzene?
The canonical SMILES for 1-bromo-3-methoxy-5-(2-nitropropyl)benzene is COc1cc(Br)cc(CC(C)[N+](=O)[O-])c1.
What is the InChIKey of 1-bromo-3-methoxy-5-(2-nitropropyl)benzene?
The InChIKey is POEOMOWSOVSUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-7(12(13)14)3-8-4-9(11)6-10(5-8)15-2/h4-7H,3H2,1-2H3.
What are the key properties of 1-bromo-3-methoxy-5-(2-nitropropyl)benzene?
1-bromo-3-methoxy-5-(2-nitropropyl)benzene has a molecular weight of 274.11 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methoxy-5-(2-nitropropyl)benzene is sourced from PubChem (CID 24721657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).