[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

C17H14Cl2N2O5 — CID 55314955

IUPAC[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCC(NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N2O5/c1-10(11-2-4-12(18)5-3-11)20-16(22)9-26-17(23)14-8-13(19)6-7-15(14)21(24)25/h2-8,10H,9H2,1H3,(H,20,22)
InChIKeyIKORGUJQAAFPPN-UHFFFAOYSA-N
MW397.21 g/mol
LogP3.94
Rot. Bonds6

About [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 55314955) has the molecular formula C17H14Cl2N2O5 and a molecular weight of 397.21 g/mol. Its IUPAC name is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID55314955
Molecular FormulaC17H14Cl2N2O5
Molecular Weight397.21 g/mol
Exact Mass396.03
IUPAC Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCC(NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N2O5/c1-10(11-2-4-12(18)5-3-11)20-16(22)9-26-17(23)14-8-13(19)6-7-15(14)21(24)25/h2-8,10H,9H2,1H3,(H,20,22)
InChIKeyIKORGUJQAAFPPN-UHFFFAOYSA-N
XLogP3.94
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 53.94
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-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286271
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8603990
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286249
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8515326
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7873156
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate
CID 9286255
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 7785917
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7476753
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2590130
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2640518
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 95181216
2-O-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506418

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 55314955) is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is CC(NC(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is IKORGUJQAAFPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O5/c1-10(11-2-4-12(18)5-3-11)20-16(22)9-26-17(23)14-8-13(19)6-7-15(14)21(24)25/h2-8,10H,9H2,1H3,(H,20,22).
What are the key properties of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 397.21 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 55314955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).