3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol

C10H12BrNO5 — CID 171861137

IUPAC3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol
SMILESCOc1ccc([N+](=O)[O-])c(C(O)C(O)CBr)c1
InChIInChI=1S/C10H12BrNO5/c1-17-6-2-3-8(12(15)16)7(4-6)10(14)9(13)5-11/h2-4,9-10,13-14H,5H2,1H3
InChIKeyDKNPUXYWPDUWAI-UHFFFAOYSA-N
MW306.11 g/mol
LogP1.39
Rot. Bonds5

About 3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol

3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol (PubChem CID 171861137) has the molecular formula C10H12BrNO5 and a molecular weight of 306.11 g/mol. Its IUPAC name is 3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol
PubChem CID171861137
Molecular FormulaC10H12BrNO5
Molecular Weight306.11 g/mol
Exact Mass304.99
IUPAC Name3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol
SMILESCOc1ccc([N+](=O)[O-])c(C(O)C(O)CBr)c1
InChIInChI=1S/C10H12BrNO5/c1-17-6-2-3-8(12(15)16)7(4-6)10(14)9(13)5-11/h2-4,9-10,13-14H,5H2,1H3
InChIKeyDKNPUXYWPDUWAI-UHFFFAOYSA-N
XLogP1.39
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.11
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol
CID 171861209
1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol
CID 171873010
3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol
CID 171860275
ethane;5-methoxy-2-nitrophenol
CID 143133372
2-[ethoxy(methoxy)methyl]-4-methoxy-1-nitrobenzene
CID 145139314
4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol
CID 135375254
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
1-[5-(4-methoxyphenyl)-2-nitrophenyl]ethanol
CID 177352466
methyl 3-(dimethylamino)-2-(5-methoxy-2-nitrophenyl)propanoate
CID 10924000
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol
CID 171860481

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol (CID 171861137) is 3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol is COc1ccc([N+](=O)[O-])c(C(O)C(O)CBr)c1.
What is the InChIKey of 3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol?
The InChIKey is DKNPUXYWPDUWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO5/c1-17-6-2-3-8(12(15)16)7(4-6)10(14)9(13)5-11/h2-4,9-10,13-14H,5H2,1H3.
What are the key properties of 3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol?
3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol has a molecular weight of 306.11 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol is sourced from PubChem (CID 171861137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).