(3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid

C11H13NO5 — CID 103547932

IUPAC(3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid
SMILESCc1cccc(O[C@H](C)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-7-4-3-5-9(11(7)12(15)16)17-8(2)6-10(13)14/h3-5,8H,6H2,1-2H3,(H,13,14)/t8-/m1/s1
InChIKeyJXMOAIMANONGPY-MRVPVSSYSA-N
MW239.23 g/mol
LogP2.15
Rot. Bonds5

About (3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid

(3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid (PubChem CID 103547932) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is (3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid.

Molecular Properties

Compound Name(3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid
PubChem CID103547932
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name(3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid
SMILESCc1cccc(O[C@H](C)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-7-4-3-5-9(11(7)12(15)16)17-8(2)6-10(13)14/h3-5,8H,6H2,1-2H3,(H,13,14)/t8-/m1/s1
InChIKeyJXMOAIMANONGPY-MRVPVSSYSA-N
XLogP2.15
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.15
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-methyl-2-(methylamino)-4-(3-methyl-2-nitrophenoxy)pentanoic acid
CID 64707739
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
2-methyl-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 43538095
(3R)-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid
CID 103547811
2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 3030918
3-butan-2-yloxy-2-nitrobenzoic acid
CID 115541024
3-(2,3-dihydroxyphenoxy)butanoic acid
CID 42605052
3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
CID 114249801
2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid
CID 55143182
(3R)-3-(2,3-difluorophenoxy)butanoic acid
CID 94985896
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid?
The IUPAC name of (3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid (CID 103547932) is (3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid.
What is the SMILES notation for (3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid?
The canonical SMILES for (3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid is Cc1cccc(O[C@H](C)CC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of (3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid?
The InChIKey is JXMOAIMANONGPY-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-7-4-3-5-9(11(7)12(15)16)17-8(2)6-10(13)14/h3-5,8H,6H2,1-2H3,(H,13,14)/t8-/m1/s1.
What are the key properties of (3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid?
(3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid has a molecular weight of 239.23 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid is sourced from PubChem (CID 103547932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).