1-(2-bromo-6-nitrophenoxy)butan-2-ol

C10H12BrNO4 — CID 81499204

IUPAC1-(2-bromo-6-nitrophenoxy)butan-2-ol
SMILESCCC(O)COc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrNO4/c1-2-7(13)6-16-10-8(11)4-3-5-9(10)12(14)15/h3-5,7,13H,2,6H2,1H3
InChIKeyQBGRHKLCAXGWAA-UHFFFAOYSA-N
MW290.11 g/mol
LogP2.51
Rot. Bonds5

About 1-(2-bromo-6-nitrophenoxy)butan-2-ol

1-(2-bromo-6-nitrophenoxy)butan-2-ol (PubChem CID 81499204) has the molecular formula C10H12BrNO4 and a molecular weight of 290.11 g/mol. Its IUPAC name is 1-(2-bromo-6-nitrophenoxy)butan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-6-nitrophenoxy)butan-2-ol
PubChem CID81499204
Molecular FormulaC10H12BrNO4
Molecular Weight290.11 g/mol
Exact Mass288.99
IUPAC Name1-(2-bromo-6-nitrophenoxy)butan-2-ol
SMILESCCC(O)COc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrNO4/c1-2-7(13)6-16-10-8(11)4-3-5-9(10)12(14)15/h3-5,7,13H,2,6H2,1H3
InChIKeyQBGRHKLCAXGWAA-UHFFFAOYSA-N
XLogP2.51
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 52.51
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'}

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Related Compounds

1-(2-bromo-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476191
1-bromo-3-(2-fluoro-6-nitrophenoxy)propan-2-ol
CID 104831603
1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
CID 81499939
5-(2-bromo-6-nitrophenoxy)pentan-1-ol
CID 81499592
1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene
CID 177233626
1-bromo-2-[(2-bromophenyl)methoxy]-3-nitrobenzene
CID 81499450
1-[2-bromo-6-(methylaminomethyl)phenoxy]butan-2-ol
CID 61390227
3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 77267687
1-bromo-2-but-3-ynoxy-3-nitrobenzene
CID 81499971
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene
CID 81499560
2-amino-4-(2-bromo-6-nitrophenoxy)butanamide
CID 81499980

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-nitrophenoxy)butan-2-ol?
The IUPAC name of 1-(2-bromo-6-nitrophenoxy)butan-2-ol (CID 81499204) is 1-(2-bromo-6-nitrophenoxy)butan-2-ol.
What is the SMILES notation for 1-(2-bromo-6-nitrophenoxy)butan-2-ol?
The canonical SMILES for 1-(2-bromo-6-nitrophenoxy)butan-2-ol is CCC(O)COc1c(Br)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-bromo-6-nitrophenoxy)butan-2-ol?
The InChIKey is QBGRHKLCAXGWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4/c1-2-7(13)6-16-10-8(11)4-3-5-9(10)12(14)15/h3-5,7,13H,2,6H2,1H3.
What are the key properties of 1-(2-bromo-6-nitrophenoxy)butan-2-ol?
1-(2-bromo-6-nitrophenoxy)butan-2-ol has a molecular weight of 290.11 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-nitrophenoxy)butan-2-ol is sourced from PubChem (CID 81499204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).