2-[4-(bromomethyl)-2-nitrophenyl]ethanol

C9H10BrNO3 — CID 68828100

IUPAC2-[4-(bromomethyl)-2-nitrophenyl]ethanol
SMILESO=[N+]([O-])c1cc(CBr)ccc1CCO
InChIInChI=1S/C9H10BrNO3/c10-6-7-1-2-8(3-4-12)9(5-7)11(13)14/h1-2,5,12H,3-4,6H2
InChIKeyHJZHYKCTQBVYQA-UHFFFAOYSA-N
MW260.09 g/mol
LogP2.02
Rot. Bonds4

About 2-[4-(bromomethyl)-2-nitrophenyl]ethanol

2-[4-(bromomethyl)-2-nitrophenyl]ethanol (PubChem CID 68828100) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-nitrophenyl]ethanol.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-nitrophenyl]ethanol
PubChem CID68828100
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Name2-[4-(bromomethyl)-2-nitrophenyl]ethanol
SMILESO=[N+]([O-])c1cc(CBr)ccc1CCO
InChIInChI=1S/C9H10BrNO3/c10-6-7-1-2-8(3-4-12)9(5-7)11(13)14/h1-2,5,12H,3-4,6H2
InChIKeyHJZHYKCTQBVYQA-UHFFFAOYSA-N
XLogP2.02
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane
CID 146240647
[4-(bromomethyl)-3-nitrophenyl]methanol
CID 139934895
hydrazine;3-[4-(2-hydroxyethyl)-2-nitrophenyl]propane-1,2-diol
CID 19851147
2-(4-fluoro-3-nitrophenyl)ethanol
CID 11252405
1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol
CID 160970428
4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane
CID 161039553
5-(bromomethyl)-2-nitroaniline
CID 91281437
2-(4-bromo-5-fluoro-2-nitrophenyl)ethanol
CID 156503052
2-nitro-1,4-bis(nitromethyl)benzene
CID 20531411
azane;2-(2-hydroxyethyl)-5-nitrophenol
CID 19911095
1,5-bis(bromomethyl)-2,4-dinitrobenzene
CID 3532624
4-(bromomethyl)-2-nitro-1-propan-2-yloxybenzene
CID 43141644

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-nitrophenyl]ethanol?
The IUPAC name of 2-[4-(bromomethyl)-2-nitrophenyl]ethanol (CID 68828100) is 2-[4-(bromomethyl)-2-nitrophenyl]ethanol.
What is the SMILES notation for 2-[4-(bromomethyl)-2-nitrophenyl]ethanol?
The canonical SMILES for 2-[4-(bromomethyl)-2-nitrophenyl]ethanol is O=[N+]([O-])c1cc(CBr)ccc1CCO.
What is the InChIKey of 2-[4-(bromomethyl)-2-nitrophenyl]ethanol?
The InChIKey is HJZHYKCTQBVYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3/c10-6-7-1-2-8(3-4-12)9(5-7)11(13)14/h1-2,5,12H,3-4,6H2.
What are the key properties of 2-[4-(bromomethyl)-2-nitrophenyl]ethanol?
2-[4-(bromomethyl)-2-nitrophenyl]ethanol has a molecular weight of 260.09 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-nitrophenyl]ethanol is sourced from PubChem (CID 68828100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).