[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate

C17H15ClN2O5 — CID 2715233

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])NCCc1ccccc1
InChIInChI=1S/C17H15ClN2O5/c18-13-6-7-14(15(10-13)20(23)24)17(22)25-11-16(21)19-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,21)
InChIKeyPIIDLEQZFPNXHF-UHFFFAOYSA-N
MW362.77 g/mol
LogP2.76
Rot. Bonds7

About [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate

[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate (PubChem CID 2715233) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate
PubChem CID2715233
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])NCCc1ccccc1
InChIInChI=1S/C17H15ClN2O5/c18-13-6-7-14(15(10-13)20(23)24)17(22)25-11-16(21)19-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,21)
InChIKeyPIIDLEQZFPNXHF-UHFFFAOYSA-N
XLogP2.76
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 52.76
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

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-chloro-2-nitrobenzoate
CID 8865202
[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504665
(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2504928
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 16595360
[2-oxo-2-(2-phenylethylamino)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193936
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2095952
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate
CID 9286255
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564240
4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
CID 60517936
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631006
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2097880
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851974

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate (CID 2715233) is [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate is O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate?
The InChIKey is PIIDLEQZFPNXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c18-13-6-7-14(15(10-13)20(23)24)17(22)25-11-16(21)19-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,21).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate?
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate has a molecular weight of 362.77 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 2715233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).