3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid

C12H13NO8 — CID 170824961

IUPAC3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid
SMILESCCOC(=O)c1ccc(C(O)C(O)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO8/c1-2-21-12(18)6-3-4-7(8(5-6)13(19)20)9(14)10(15)11(16)17/h3-5,9-10,14-15H,2H2,1H3,(H,16,17)
InChIKeyBRSFEKQLOMZAAX-UHFFFAOYSA-N
MW299.24 g/mol
LogP0.25
Rot. Bonds6

About 3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid

3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid (PubChem CID 170824961) has the molecular formula C12H13NO8 and a molecular weight of 299.24 g/mol. Its IUPAC name is 3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid
PubChem CID170824961
Molecular FormulaC12H13NO8
Molecular Weight299.24 g/mol
Exact Mass299.06
IUPAC Name3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid
SMILESCCOC(=O)c1ccc(C(O)C(O)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO8/c1-2-21-12(18)6-3-4-7(8(5-6)13(19)20)9(14)10(15)11(16)17/h3-5,9-10,14-15H,2H2,1H3,(H,16,17)
InChIKeyBRSFEKQLOMZAAX-UHFFFAOYSA-N
XLogP0.25
TPSA147.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate
CID 171882262
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
CID 170818795
3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide
CID 171869098
ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate
CID 134642538
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid (CID 170824961) is 3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid is CCOC(=O)c1ccc(C(O)C(O)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid?
The InChIKey is BRSFEKQLOMZAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO8/c1-2-21-12(18)6-3-4-7(8(5-6)13(19)20)9(14)10(15)11(16)17/h3-5,9-10,14-15H,2H2,1H3,(H,16,17).
What are the key properties of 3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid?
3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid has a molecular weight of 299.24 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170824961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).