3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid

C12H13NO6 — CID 134641016

IUPAC3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
SMILESCCOC(=O)c1ccc(CCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO6/c1-2-19-12(16)9-5-3-8(4-6-11(14)15)7-10(9)13(17)18/h3,5,7H,2,4,6H2,1H3,(H,14,15)
InChIKeyYEDUUJZONVERHQ-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.79
Rot. Bonds6

About 3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid

3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid (PubChem CID 134641016) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
PubChem CID134641016
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
SMILESCCOC(=O)c1ccc(CCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO6/c1-2-19-12(16)9-5-3-8(4-6-11(14)15)7-10(9)13(17)18/h3,5,7H,2,4,6H2,1H3,(H,14,15)
InChIKeyYEDUUJZONVERHQ-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

ethyl 2-nitro-4-(2-oxopropyl)benzoate
CID 134645331
3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid
CID 134645166
3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
CID 134633483
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid
CID 134631967
ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate
CID 134644325
3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid
CID 134642391
ethyl 3-(3-methyl-4-nitrophenyl)propanoate
CID 174727646
3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid
CID 134644332
4-(4-ethoxycarbonyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878771
methyl 4-(aminomethyl)-2-nitrobenzoate
CID 22494952

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid?
The IUPAC name of 3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid (CID 134641016) is 3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid?
The canonical SMILES for 3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid is CCOC(=O)c1ccc(CCC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid?
The InChIKey is YEDUUJZONVERHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-2-19-12(16)9-5-3-8(4-6-11(14)15)7-10(9)13(17)18/h3,5,7H,2,4,6H2,1H3,(H,14,15).
What are the key properties of 3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid?
3-(4-ethoxycarbonyl-3-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-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid is sourced from PubChem (CID 134641016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).