3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid

C12H13NO6 — CID 134644332

IUPAC3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid
SMILESCCOC(=O)c1cccc(CCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H13NO6/c1-2-19-12(16)9-5-3-4-8(6-7-10(14)15)11(9)13(17)18/h3-5H,2,6-7H2,1H3,(H,14,15)
InChIKeyJFKCROKKAVTXAX-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.79
Rot. Bonds6

About 3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid

3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid (PubChem CID 134644332) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid
PubChem CID134644332
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid
SMILESCCOC(=O)c1cccc(CCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H13NO6/c1-2-19-12(16)9-5-3-4-8(6-7-10(14)15)11(9)13(17)18/h3-5H,2,6-7H2,1H3,(H,14,15)
InChIKeyJFKCROKKAVTXAX-UHFFFAOYSA-N
XLogP1.79
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
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

diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 2-nitro-3-(2-oxopropyl)benzoate
CID 134642479
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid
CID 134642602
3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid
CID 134640979
acetyl 3-ethyl-2-nitrobenzoate
CID 54068023
3-butyl-2-nitrobenzoic acid
CID 68623625
3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
CID 134641016
4-(3-butyl-2-nitrophenyl)butanoic acid
CID 69132504
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid
CID 134648712
ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate
CID 125496350

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid?
The IUPAC name of 3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid (CID 134644332) is 3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid?
The canonical SMILES for 3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid is CCOC(=O)c1cccc(CCC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid?
The InChIKey is JFKCROKKAVTXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-2-19-12(16)9-5-3-4-8(6-7-10(14)15)11(9)13(17)18/h3-5H,2,6-7H2,1H3,(H,14,15).
What are the key properties of 3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid?
3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid has a molecular weight of 267.24 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid is sourced from PubChem (CID 134644332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).