1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol

C12H16BrNO4 — CID 116542163

IUPAC1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol
SMILESCCC(C)Oc1c(C(C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrNO4/c1-4-7(2)18-12-10(8(3)15)5-9(13)6-11(12)14(16)17/h5-8,15H,4H2,1-3H3
InChIKeyMNLJZPWLBMIOAK-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.59
Rot. Bonds5

About 1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol

1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol (PubChem CID 116542163) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is 1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol.

Molecular Properties

Compound Name1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol
PubChem CID116542163
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol
SMILESCCC(C)Oc1c(C(C)O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrNO4/c1-4-7(2)18-12-10(8(3)15)5-9(13)6-11(12)14(16)17/h5-8,15H,4H2,1-3H3
InChIKeyMNLJZPWLBMIOAK-UHFFFAOYSA-N
XLogP3.59
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.59
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

(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
CID 104890600
2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid
CID 104890716
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide
CID 116542071
1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol
CID 116542110
(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698
(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
CID 104890822
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
CID 116542175
(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol
CID 104890567

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol?
The IUPAC name of 1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol (CID 116542163) is 1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol.
What is the SMILES notation for 1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol?
The canonical SMILES for 1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol is CCC(C)Oc1c(C(C)O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol?
The InChIKey is MNLJZPWLBMIOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-4-7(2)18-12-10(8(3)15)5-9(13)6-11(12)14(16)17/h5-8,15H,4H2,1-3H3.
What are the key properties of 1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol?
1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol has a molecular weight of 318.17 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol is sourced from PubChem (CID 116542163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).