2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid

C13H16BrNO6 — CID 104890716

IUPAC2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid
SMILESCCCC(Oc1c([C@@H](C)O)cc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H16BrNO6/c1-3-4-11(13(17)18)21-12-9(7(2)16)5-8(14)6-10(12)15(19)20/h5-7,11,16H,3-4H2,1-2H3,(H,17,18)/t7-,11?/m1/s1
InChIKeyXCXNCDWAOLHKMR-DKSCNQEISA-N
MW362.18 g/mol
LogP3.04
Rot. Bonds7

About 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid

2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid (PubChem CID 104890716) has the molecular formula C13H16BrNO6 and a molecular weight of 362.18 g/mol. Its IUPAC name is 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid
PubChem CID104890716
Molecular FormulaC13H16BrNO6
Molecular Weight362.18 g/mol
Exact Mass361.02
IUPAC Name2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid
SMILESCCCC(Oc1c([C@@H](C)O)cc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H16BrNO6/c1-3-4-11(13(17)18)21-12-9(7(2)16)5-8(14)6-10(12)15(19)20/h5-7,11,16H,3-4H2,1-2H3,(H,17,18)/t7-,11?/m1/s1
InChIKeyXCXNCDWAOLHKMR-DKSCNQEISA-N
XLogP3.04
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 53.04
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-(5-bromo-2-butan-2-yloxy-3-nitrophenyl)ethanol
CID 116542163
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid
CID 83038728
2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide
CID 116542071
(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
CID 104890600
(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
(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698
(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid
CID 116541760
2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide
CID 104890616

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid?
The IUPAC name of 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid (CID 104890716) is 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid.
What is the SMILES notation for 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid?
The canonical SMILES for 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid is CCCC(Oc1c([C@@H](C)O)cc(Br)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid?
The InChIKey is XCXNCDWAOLHKMR-DKSCNQEISA-N. The full InChI is InChI=1S/C13H16BrNO6/c1-3-4-11(13(17)18)21-12-9(7(2)16)5-8(14)6-10(12)15(19)20/h5-7,11,16H,3-4H2,1-2H3,(H,17,18)/t7-,11?/m1/s1.
What are the key properties of 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid?
2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid has a molecular weight of 362.18 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid is sourced from PubChem (CID 104890716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).