1-(4-bromo-3-nitrophenyl)ethanol

C8H8BrNO3 — CID 25170823

IUPAC1-(4-bromo-3-nitrophenyl)ethanol
SMILESCC(O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8BrNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-5,11H,1H3
InChIKeyXPEKDIPZXYZPJO-UHFFFAOYSA-N
MW246.06 g/mol
LogP2.41
Rot. Bonds2

About 1-(4-bromo-3-nitrophenyl)ethanol

1-(4-bromo-3-nitrophenyl)ethanol (PubChem CID 25170823) has the molecular formula C8H8BrNO3 and a molecular weight of 246.06 g/mol. Its IUPAC name is 1-(4-bromo-3-nitrophenyl)ethanol.

Molecular Properties

Compound Name1-(4-bromo-3-nitrophenyl)ethanol
PubChem CID25170823
Molecular FormulaC8H8BrNO3
Molecular Weight246.06 g/mol
Exact Mass244.97
IUPAC Name1-(4-bromo-3-nitrophenyl)ethanol
SMILESCC(O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8BrNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-5,11H,1H3
InChIKeyXPEKDIPZXYZPJO-UHFFFAOYSA-N
XLogP2.41
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 52.41
H-Bond Donors ≤ 51
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'}

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Related Compounds

(1R)-1-(4-bromo-3-nitrophenyl)-2-iodoethanol
CID 139986191
1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
CID 63813423
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol
CID 171268511
1-[4-(3-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
CID 63835969
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171268512
(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol
CID 78951818
methyl 4-(1-hydroxyethyl)-2-nitrobenzoate
CID 59164419
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
(1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol
CID 55185224
2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile
CID 130060051
(4S)-4-amino-4-(4-bromo-3-nitrophenyl)butan-1-ol
CID 171225842
1-(3-nitro-4-phenylsulfanylphenyl)ethanol
CID 63813968

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-nitrophenyl)ethanol?
The IUPAC name of 1-(4-bromo-3-nitrophenyl)ethanol (CID 25170823) is 1-(4-bromo-3-nitrophenyl)ethanol.
What is the SMILES notation for 1-(4-bromo-3-nitrophenyl)ethanol?
The canonical SMILES for 1-(4-bromo-3-nitrophenyl)ethanol is CC(O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-bromo-3-nitrophenyl)ethanol?
The InChIKey is XPEKDIPZXYZPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-5,11H,1H3.
What are the key properties of 1-(4-bromo-3-nitrophenyl)ethanol?
1-(4-bromo-3-nitrophenyl)ethanol has a molecular weight of 246.06 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-nitrophenyl)ethanol is sourced from PubChem (CID 25170823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).