2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol

C9H10BrNO4 — CID 117441544

IUPAC2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol
SMILESCC(CO)c1cc(Br)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10BrNO4/c1-5(4-12)6-2-7(10)9(13)8(3-6)11(14)15/h2-3,5,12-13H,4H2,1H3
InChIKeyHNIGWRHUPJITOO-UHFFFAOYSA-N
MW276.09 g/mol
LogP2.16
Rot. Bonds3

About 2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol

2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol (PubChem CID 117441544) has the molecular formula C9H10BrNO4 and a molecular weight of 276.09 g/mol. Its IUPAC name is 2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol.

Molecular Properties

Compound Name2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol
PubChem CID117441544
Molecular FormulaC9H10BrNO4
Molecular Weight276.09 g/mol
Exact Mass274.98
IUPAC Name2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol
SMILESCC(CO)c1cc(Br)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10BrNO4/c1-5(4-12)6-2-7(10)9(13)8(3-6)11(14)15/h2-3,5,12-13H,4H2,1H3
InChIKeyHNIGWRHUPJITOO-UHFFFAOYSA-N
XLogP2.16
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 52.16
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol?
The IUPAC name of 2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol (CID 117441544) is 2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol.
What is the SMILES notation for 2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol?
The canonical SMILES for 2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol is CC(CO)c1cc(Br)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol?
The InChIKey is HNIGWRHUPJITOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4/c1-5(4-12)6-2-7(10)9(13)8(3-6)11(14)15/h2-3,5,12-13H,4H2,1H3.
What are the key properties of 2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol?
2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol has a molecular weight of 276.09 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol is sourced from PubChem (CID 117441544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).