(2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid

C9H7BrClNO5 — CID 122601562

IUPAC(2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid
SMILESC[C@@H](Oc1c(Cl)cc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H7BrClNO5/c1-4(9(13)14)17-8-6(11)2-5(10)3-7(8)12(15)16/h2-4H,1H3,(H,13,14)/t4-/m1/s1
InChIKeyRLJSHLDHEDDNRI-SCSAIBSYSA-N
MW324.51 g/mol
LogP2.86
Rot. Bonds4

About (2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid

(2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid (PubChem CID 122601562) has the molecular formula C9H7BrClNO5 and a molecular weight of 324.51 g/mol. Its IUPAC name is (2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid
PubChem CID122601562
Molecular FormulaC9H7BrClNO5
Molecular Weight324.51 g/mol
Exact Mass322.92
IUPAC Name(2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid
SMILESC[C@@H](Oc1c(Cl)cc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H7BrClNO5/c1-4(9(13)14)17-8-6(11)2-5(10)3-7(8)12(15)16/h2-4H,1H3,(H,13,14)/t4-/m1/s1
InChIKeyRLJSHLDHEDDNRI-SCSAIBSYSA-N
XLogP2.86
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 52.86
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

2-(4-chloro-2-fluoro-6-nitrophenoxy)propanoic acid
CID 134497457
5-bromo-1-chloro-2-ethoxy-3-nitrobenzene
CID 70699765
methyl (2R)-2-(4-bromo-2-fluoro-6-nitrophenoxy)propanoate
CID 140746332
(2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid
CID 126302177
2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-N-methylpropanamide
CID 116542071
2-(4-bromo-2-methyl-6-nitrophenoxy)propanehydrazide
CID 79844395
2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide
CID 116541753
methyl 2-(2-chloro-4-formyl-6-nitrophenoxy)propanoate
CID 86664208
(2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid
CID 126301691
2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid
CID 79844114
2-[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]propanoic acid
CID 4691061
2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid
CID 104890716

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid?
The IUPAC name of (2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid (CID 122601562) is (2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid.
What is the SMILES notation for (2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid?
The canonical SMILES for (2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid is C[C@@H](Oc1c(Cl)cc(Br)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid?
The InChIKey is RLJSHLDHEDDNRI-SCSAIBSYSA-N. The full InChI is InChI=1S/C9H7BrClNO5/c1-4(9(13)14)17-8-6(11)2-5(10)3-7(8)12(15)16/h2-4H,1H3,(H,13,14)/t4-/m1/s1.
What are the key properties of (2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid?
(2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid has a molecular weight of 324.51 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid is sourced from PubChem (CID 122601562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).