ethyl 2-(2-hydroxyanilino)-3-nitropropanoate

C11H14N2O5 — CID 134811536

IUPACethyl 2-(2-hydroxyanilino)-3-nitropropanoate
SMILESCCOC(=O)C(C[N+](=O)[O-])Nc1ccccc1O
InChIInChI=1S/C11H14N2O5/c1-2-18-11(15)9(7-13(16)17)12-8-5-3-4-6-10(8)14/h3-6,9,12,14H,2,7H2,1H3
InChIKeyHMTDXDDWDBNDRZ-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.01
Rot. Bonds6

About ethyl 2-(2-hydroxyanilino)-3-nitropropanoate

ethyl 2-(2-hydroxyanilino)-3-nitropropanoate (PubChem CID 134811536) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is ethyl 2-(2-hydroxyanilino)-3-nitropropanoate.

Molecular Properties

Compound Nameethyl 2-(2-hydroxyanilino)-3-nitropropanoate
PubChem CID134811536
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Nameethyl 2-(2-hydroxyanilino)-3-nitropropanoate
SMILESCCOC(=O)C(C[N+](=O)[O-])Nc1ccccc1O
InChIInChI=1S/C11H14N2O5/c1-2-18-11(15)9(7-13(16)17)12-8-5-3-4-6-10(8)14/h3-6,9,12,14H,2,7H2,1H3
InChIKeyHMTDXDDWDBNDRZ-UHFFFAOYSA-N
XLogP1.01
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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-(2-nitroanilino)-3-phenylpropanoate
CID 175081818
ethyl 2-(2-bromoanilino)pentanoate
CID 54890587
benzene-1,2-diol;diethyl 2-methylpropanedioate
CID 174542693
ethyl 2-(2-methylanilino)pent-4-enoate
CID 132607090
diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate
CID 102106130
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
ethyl 2-(2-fluoroanilino)heptanoate
CID 54890514
ethyl 4-methoxy-4-methyl-2-(2-methylanilino)pentanoate
CID 106675948
ethyl 2-(2-methylanilino)nonanoate
CID 63523920
ethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate
CID 11359547
ethyl 2-(2-methoxyanilino)-4-methylpentanoate
CID 54890505
benzyl 3-hydroxy-2-(2-hydroxyanilino)propanoate
CID 70364391

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hydroxyanilino)-3-nitropropanoate?
The IUPAC name of ethyl 2-(2-hydroxyanilino)-3-nitropropanoate (CID 134811536) is ethyl 2-(2-hydroxyanilino)-3-nitropropanoate.
What is the SMILES notation for ethyl 2-(2-hydroxyanilino)-3-nitropropanoate?
The canonical SMILES for ethyl 2-(2-hydroxyanilino)-3-nitropropanoate is CCOC(=O)C(C[N+](=O)[O-])Nc1ccccc1O.
What is the InChIKey of ethyl 2-(2-hydroxyanilino)-3-nitropropanoate?
The InChIKey is HMTDXDDWDBNDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-2-18-11(15)9(7-13(16)17)12-8-5-3-4-6-10(8)14/h3-6,9,12,14H,2,7H2,1H3.
What are the key properties of ethyl 2-(2-hydroxyanilino)-3-nitropropanoate?
ethyl 2-(2-hydroxyanilino)-3-nitropropanoate has a molecular weight of 254.24 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-hydroxyanilino)-3-nitropropanoate is sourced from PubChem (CID 134811536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).