1-(2-bromo-5-nitrophenoxy)butan-2-ol

C10H12BrNO4 — CID 102977771

IUPAC1-(2-bromo-5-nitrophenoxy)butan-2-ol
SMILESCCC(O)COc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C10H12BrNO4/c1-2-8(13)6-16-10-5-7(12(14)15)3-4-9(10)11/h3-5,8,13H,2,6H2,1H3
InChIKeyNQIRHLSWYKKKCS-UHFFFAOYSA-N
MW290.11 g/mol
LogP2.51
Rot. Bonds5

About 1-(2-bromo-5-nitrophenoxy)butan-2-ol

1-(2-bromo-5-nitrophenoxy)butan-2-ol (PubChem CID 102977771) has the molecular formula C10H12BrNO4 and a molecular weight of 290.11 g/mol. Its IUPAC name is 1-(2-bromo-5-nitrophenoxy)butan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-5-nitrophenoxy)butan-2-ol
PubChem CID102977771
Molecular FormulaC10H12BrNO4
Molecular Weight290.11 g/mol
Exact Mass288.99
IUPAC Name1-(2-bromo-5-nitrophenoxy)butan-2-ol
SMILESCCC(O)COc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C10H12BrNO4/c1-2-8(13)6-16-10-5-7(12(14)15)3-4-9(10)11/h3-5,8,13H,2,6H2,1H3
InChIKeyNQIRHLSWYKKKCS-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-5-nitrophenoxy)propan-2-ol
CID 103011922
1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 103009734
ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate
CID 103012665
1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol
CID 142791226
1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
CID 102975219
1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
CID 60889202
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
(2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide
CID 103013042
1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene
CID 103013501
2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 103013091
methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate
CID 103012255
ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate
CID 103012528

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-nitrophenoxy)butan-2-ol?
The IUPAC name of 1-(2-bromo-5-nitrophenoxy)butan-2-ol (CID 102977771) is 1-(2-bromo-5-nitrophenoxy)butan-2-ol.
What is the SMILES notation for 1-(2-bromo-5-nitrophenoxy)butan-2-ol?
The canonical SMILES for 1-(2-bromo-5-nitrophenoxy)butan-2-ol is CCC(O)COc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 1-(2-bromo-5-nitrophenoxy)butan-2-ol?
The InChIKey is NQIRHLSWYKKKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4/c1-2-8(13)6-16-10-5-7(12(14)15)3-4-9(10)11/h3-5,8,13H,2,6H2,1H3.
What are the key properties of 1-(2-bromo-5-nitrophenoxy)butan-2-ol?
1-(2-bromo-5-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-5-nitrophenoxy)butan-2-ol is sourced from PubChem (CID 102977771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).