ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate

C11H14N2O6 — CID 171866491

IUPACethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6/c1-2-19-11(16)10(15)9(14)6-3-4-7(12)8(5-6)13(17)18/h3-5,9-10,14-15H,2,12H2,1H3
InChIKeyLZCWLRZDKSQATG-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.13
Rot. Bonds5

About ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate

ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate (PubChem CID 171866491) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
PubChem CID171866491
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Nameethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6/c1-2-19-11(16)10(15)9(14)6-3-4-7(12)8(5-6)13(17)18/h3-5,9-10,14-15H,2,12H2,1H3
InChIKeyLZCWLRZDKSQATG-UHFFFAOYSA-N
XLogP0.13
TPSA135.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate
CID 171866600
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171866211
methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864446
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866820
1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol
CID 171894192
ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate
CID 171867002
ethyl 2,3-dihydroxy-3-(2-methyl-6-nitrophenyl)propanoate
CID 171866575
ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
CID 171866574
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate (CID 171866491) is ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate?
The InChIKey is LZCWLRZDKSQATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-2-19-11(16)10(15)9(14)6-3-4-7(12)8(5-6)13(17)18/h3-5,9-10,14-15H,2,12H2,1H3.
What are the key properties of ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate?
ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate has a molecular weight of 270.24 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171866491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).