(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol

C9H10BrNO4 — CID 104890600

IUPAC(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
SMILESCOc1c([C@H](C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrNO4/c1-5(12)7-3-6(10)4-8(11(13)14)9(7)15-2/h3-5,12H,1-2H3/t5-/m0/s1
InChIKeyGJYOQCBHMYVBMP-YFKPBYRVSA-N
MW276.09 g/mol
LogP2.42
Rot. Bonds3

About (1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol

(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol (PubChem CID 104890600) has the molecular formula C9H10BrNO4 and a molecular weight of 276.09 g/mol. Its IUPAC name is (1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
PubChem CID104890600
Molecular FormulaC9H10BrNO4
Molecular Weight276.09 g/mol
Exact Mass274.98
IUPAC Name(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
SMILESCOc1c([C@H](C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrNO4/c1-5(12)7-3-6(10)4-8(11(13)14)9(7)15-2/h3-5,12H,1-2H3/t5-/m0/s1
InChIKeyGJYOQCBHMYVBMP-YFKPBYRVSA-N
XLogP2.42
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol with MolForge

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

Launch Full Analysis

Related Compounds

(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol
CID 116542163
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol
CID 116542110
(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol
CID 104890567
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
CID 116542175
2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide
CID 116542071
(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698
4-bromo-2-(1-hydroxyethyl)-6-nitrophenol
CID 69261586
2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide
CID 104890616

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol?
The IUPAC name of (1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol (CID 104890600) is (1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol.
What is the SMILES notation for (1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol?
The canonical SMILES for (1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol is COc1c([C@H](C)O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol?
The InChIKey is GJYOQCBHMYVBMP-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10BrNO4/c1-5(12)7-3-6(10)4-8(11(13)14)9(7)15-2/h3-5,12H,1-2H3/t5-/m0/s1.
What are the key properties of (1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol?
(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol has a molecular weight of 276.09 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol is sourced from PubChem (CID 104890600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).