2-(bromomethyl)-4-[4-(2-methoxyethenyl)phenyl]-1-nitrobenzene

C16H14BrNO3 — CID 177311632

IUPAC2-(bromomethyl)-4-[4-(2-methoxyethenyl)phenyl]-1-nitrobenzene
SMILESCOC=Cc1ccc(-c2ccc([N+](=O)[O-])c(CBr)c2)cc1
InChIInChI=1S/C16H14BrNO3/c1-21-9-8-12-2-4-13(5-3-12)14-6-7-16(18(19)20)15(10-14)11-17/h2-10H,11H2,1H3
InChIKeyPUQBACIVYQUOAZ-UHFFFAOYSA-N
MW348.20 g/mol
LogP4.77
Rot. Bonds5

About 2-(bromomethyl)-4-[4-(2-methoxyethenyl)phenyl]-1-nitrobenzene

2-(bromomethyl)-4-[4-(2-methoxyethenyl)phenyl]-1-nitrobenzene (PubChem CID 177311632) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 2-(bromomethyl)-4-[4-(2-methoxyethenyl)phenyl]-1-nitrobenzene.

Molecular Properties

Compound Name2-(bromomethyl)-4-[4-(2-methoxyethenyl)phenyl]-1-nitrobenzene
PubChem CID177311632
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name2-(bromomethyl)-4-[4-(2-methoxyethenyl)phenyl]-1-nitrobenzene
SMILESCOC=Cc1ccc(-c2ccc([N+](=O)[O-])c(CBr)c2)cc1
InChIInChI=1S/C16H14BrNO3/c1-21-9-8-12-2-4-13(5-3-12)14-6-7-16(18(19)20)15(10-14)11-17/h2-10H,11H2,1H3
InChIKeyPUQBACIVYQUOAZ-UHFFFAOYSA-N
XLogP4.77
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 2-(bromomethyl)-4-[4-(2-methoxyethenyl)phenyl]-1-nitrobenzene?
The IUPAC name of 2-(bromomethyl)-4-[4-(2-methoxyethenyl)phenyl]-1-nitrobenzene (CID 177311632) is 2-(bromomethyl)-4-[4-(2-methoxyethenyl)phenyl]-1-nitrobenzene.
What is the SMILES notation for 2-(bromomethyl)-4-[4-(2-methoxyethenyl)phenyl]-1-nitrobenzene?
The canonical SMILES for 2-(bromomethyl)-4-[4-(2-methoxyethenyl)phenyl]-1-nitrobenzene is COC=Cc1ccc(-c2ccc([N+](=O)[O-])c(CBr)c2)cc1.
What is the InChIKey of 2-(bromomethyl)-4-[4-(2-methoxyethenyl)phenyl]-1-nitrobenzene?
The InChIKey is PUQBACIVYQUOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-21-9-8-12-2-4-13(5-3-12)14-6-7-16(18(19)20)15(10-14)11-17/h2-10H,11H2,1H3.
What are the key properties of 2-(bromomethyl)-4-[4-(2-methoxyethenyl)phenyl]-1-nitrobenzene?
2-(bromomethyl)-4-[4-(2-methoxyethenyl)phenyl]-1-nitrobenzene has a molecular weight of 348.20 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-[4-(2-methoxyethenyl)phenyl]-1-nitrobenzene is sourced from PubChem (CID 177311632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).