4-Bromo-1-isobutoxy-2-nitrobenzene

HCID 61375112

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 876938-69-1
Standard SMILES: CC(C)COc1ccc(Br)cc1[N+](=O)[O-]
InChIKey: RDAJBXLFWOEHNR-UHFFFAOYSA-N
Molecular formula: C10H12BrNO3
Average molar mass: 274.11 g/mol
Monoisotopic mass: 273.00006

Names & identifiers

Preferred name: 4-Bromo-1-isobutoxy-2-nitrobenzene
IUPAC: 4-bromo-1-(2-methylpropoxy)-2-nitrobenzene

Names & synonyms

876938-69-1SCHEMBL1330479RDAJBXLFWOEHNR-UHFFFAOYSA-NDTXSID8012670014-bromo-1-isobutoxy-2-nitrobenzeneAKOS0106329054-bromo-1-(2-methylpropoxy)-2-nitrobenzene

Database identifiers

CAS: 876938-69-1
PubChem CID: 61375112
DTXSID: DTXSID801267001

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 217

Related reactions

4 records

New reaction record

HRID 562916As reactantuspto-grants-2011_11

HRID 1232325As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1432787As reactantuspto-grants-2009_11

HRID 2347142As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

Loading…