ethyl 2-(2-nitroanilino)-3-phenylpropanoate

C17H18N2O4 — CID 175081818

IUPACethyl 2-(2-nitroanilino)-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-2-23-17(20)15(12-13-8-4-3-5-9-13)18-14-10-6-7-11-16(14)19(21)22/h3-11,15,18H,2,12H2,1H3
InChIKeyOJGXNEAOGDLGDF-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.18
Rot. Bonds7

About ethyl 2-(2-nitroanilino)-3-phenylpropanoate

ethyl 2-(2-nitroanilino)-3-phenylpropanoate (PubChem CID 175081818) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is ethyl 2-(2-nitroanilino)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(2-nitroanilino)-3-phenylpropanoate
PubChem CID175081818
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Nameethyl 2-(2-nitroanilino)-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-2-23-17(20)15(12-13-8-4-3-5-9-13)18-14-10-6-7-11-16(14)19(21)22/h3-11,15,18H,2,12H2,1H3
InChIKeyOJGXNEAOGDLGDF-UHFFFAOYSA-N
XLogP3.18
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.18
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

N-methyl-3-(4-methylphenyl)-2-(2-nitroanilino)propanamide
CID 175081852
ethyl 2-[(4-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate
CID 134085690
3-methoxy-2-(2-nitroanilino)propanoic acid
CID 81077702
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
ethyl 2-(2-hydroxyanilino)-3-nitropropanoate
CID 134811536
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553
(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
CID 7266696
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
ethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate
CID 15126521
3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol
CID 156674405
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-nitroanilino)-3-phenylpropanoate?
The IUPAC name of ethyl 2-(2-nitroanilino)-3-phenylpropanoate (CID 175081818) is ethyl 2-(2-nitroanilino)-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(2-nitroanilino)-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(2-nitroanilino)-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(2-nitroanilino)-3-phenylpropanoate?
The InChIKey is OJGXNEAOGDLGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-2-23-17(20)15(12-13-8-4-3-5-9-13)18-14-10-6-7-11-16(14)19(21)22/h3-11,15,18H,2,12H2,1H3.
What are the key properties of ethyl 2-(2-nitroanilino)-3-phenylpropanoate?
ethyl 2-(2-nitroanilino)-3-phenylpropanoate has a molecular weight of 314.34 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-nitroanilino)-3-phenylpropanoate is sourced from PubChem (CID 175081818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).