1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol

C14H20BrNO5 — CID 114494511

IUPAC1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol
SMILESCC(O)c1cc(Br)cc([N+](=O)[O-])c1OCC(C)(O)C(C)C
InChIInChI=1S/C14H20BrNO5/c1-8(2)14(4,18)7-21-13-11(9(3)17)5-10(15)6-12(13)16(19)20/h5-6,8-9,17-18H,7H2,1-4H3
InChIKeyHXEFKRZCSSFACC-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.20
Rot. Bonds6

About 1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol

1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol (PubChem CID 114494511) has the molecular formula C14H20BrNO5 and a molecular weight of 362.22 g/mol. Its IUPAC name is 1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol
PubChem CID114494511
Molecular FormulaC14H20BrNO5
Molecular Weight362.22 g/mol
Exact Mass361.05
IUPAC Name1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol
SMILESCC(O)c1cc(Br)cc([N+](=O)[O-])c1OCC(C)(O)C(C)C
InChIInChI=1S/C14H20BrNO5/c1-8(2)14(4,18)7-21-13-11(9(3)17)5-10(15)6-12(13)16(19)20/h5-6,8-9,17-18H,7H2,1-4H3
InChIKeyHXEFKRZCSSFACC-UHFFFAOYSA-N
XLogP3.20
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-2-methylbutan-2-ol
CID 104930681
(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol
CID 106705191
1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol
CID 103034221
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol
CID 116542084
5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile
CID 104890743
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol
CID 116542110
(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698
1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
CID 116542175

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol?
The IUPAC name of 1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol (CID 114494511) is 1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol is CC(O)c1cc(Br)cc([N+](=O)[O-])c1OCC(C)(O)C(C)C.
What is the InChIKey of 1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol?
The InChIKey is HXEFKRZCSSFACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO5/c1-8(2)14(4,18)7-21-13-11(9(3)17)5-10(15)6-12(13)16(19)20/h5-6,8-9,17-18H,7H2,1-4H3.
What are the key properties of 1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol?
1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol has a molecular weight of 362.22 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 114494511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).