3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol

C9H10BrNO5 — CID 171860481

IUPAC3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(O)CBr)cc1O
InChIInChI=1S/C9H10BrNO5/c10-4-8(13)9(14)5-1-2-6(11(15)16)7(12)3-5/h1-3,8-9,12-14H,4H2
InChIKeyOBNWLMVCSUEZKI-UHFFFAOYSA-N
MW292.09 g/mol
LogP1.09
Rot. Bonds4

About 3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol

3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol (PubChem CID 171860481) has the molecular formula C9H10BrNO5 and a molecular weight of 292.09 g/mol. Its IUPAC name is 3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol
PubChem CID171860481
Molecular FormulaC9H10BrNO5
Molecular Weight292.09 g/mol
Exact Mass290.97
IUPAC Name3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(O)CBr)cc1O
InChIInChI=1S/C9H10BrNO5/c10-4-8(13)9(14)5-1-2-6(11(15)16)7(12)3-5/h1-3,8-9,12-14H,4H2
InChIKeyOBNWLMVCSUEZKI-UHFFFAOYSA-N
XLogP1.09
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.09
LogP ≤ 51.09
H-Bond Donors ≤ 53
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

ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate
CID 171897881
1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
CID 171872801
1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol
CID 171892400
5-(1-amino-2-fluoroethyl)-2-nitrophenol
CID 131057445
3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol
CID 171861137
1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820355
3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol
CID 171859840
5-(3-bromo-1,2-dihydroxypropyl)-2-hydroxybenzamide
CID 171860447
1-[3-nitro-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818801
5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde
CID 171862741
4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol
CID 171881730
1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol
CID 171894192

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol (CID 171860481) is 3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol is O=[N+]([O-])c1ccc(C(O)C(O)CBr)cc1O.
What is the InChIKey of 3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol?
The InChIKey is OBNWLMVCSUEZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO5/c10-4-8(13)9(14)5-1-2-6(11(15)16)7(12)3-5/h1-3,8-9,12-14H,4H2.
What are the key properties of 3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol?
3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol has a molecular weight of 292.09 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol is sourced from PubChem (CID 171860481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).