2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid

C14H19NO5 — CID 104571808

IUPAC2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid
SMILESCCOc1cccc(C(CC(C)C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H19NO5/c1-4-20-12-7-5-6-10(13(12)15(18)19)11(14(16)17)8-9(2)3/h5-7,9,11H,4,8H2,1-3H3,(H,16,17)
InChIKeyLRMBQBUFLLBGNR-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.21
Rot. Bonds7

About 2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid

2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid (PubChem CID 104571808) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid
PubChem CID104571808
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid
SMILESCCOc1cccc(C(CC(C)C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H19NO5/c1-4-20-12-7-5-6-10(13(12)15(18)19)11(14(16)17)8-9(2)3/h5-7,9,11H,4,8H2,1-3H3,(H,16,17)
InChIKeyLRMBQBUFLLBGNR-UHFFFAOYSA-N
XLogP3.21
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.21
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

4-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid
CID 104571830
2-(2-nitro-3-propoxyphenyl)propanoic acid
CID 104571153
3-ethoxy-2-nitrobenzoyl chloride
CID 139644234
2-(3-ethoxy-2-nitroanilino)butanoic acid
CID 113392860
2-(3-ethoxy-2-nitrophenyl)acetamide
CID 69300163
1-ethoxy-3-iodo-2-nitrobenzene
CID 135336837
2-(4-ethoxy-2,5-dimethylphenyl)-4-methylpentanoic acid
CID 112509429
2-methyl-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 43538095
2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid
CID 113392862
[3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate
CID 69337472
2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 3030918
2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid
CID 112518760

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid?
The IUPAC name of 2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid (CID 104571808) is 2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid is CCOc1cccc(C(CC(C)C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid?
The InChIKey is LRMBQBUFLLBGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-4-20-12-7-5-6-10(13(12)15(18)19)11(14(16)17)8-9(2)3/h5-7,9,11H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid?
2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid is sourced from PubChem (CID 104571808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).