[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate

C12H14N2O5 — CID 2622523

IUPAC[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate
SMILESCCCNC(=O)COC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c1-2-6-13-11(15)8-19-12(16)9-4-3-5-10(7-9)14(17)18/h3-5,7H,2,6,8H2,1H3,(H,13,15)
InChIKeyANCYGPXYIOGNMK-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.28
Rot. Bonds6

About [2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate

[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate (PubChem CID 2622523) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate
PubChem CID2622523
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate
SMILESCCCNC(=O)COC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c1-2-6-13-11(15)8-19-12(16)9-4-3-5-10(7-9)14(17)18/h3-5,7H,2,6,8H2,1H3,(H,13,15)
InChIKeyANCYGPXYIOGNMK-UHFFFAOYSA-N
XLogP1.28
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.28
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-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622497
[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2489692
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2623721
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 7769376
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623655
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622462
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 7866067
[2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983287
[2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 2619020
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7476753

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate (CID 2622523) is [2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate is CCCNC(=O)COC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate?
The InChIKey is ANCYGPXYIOGNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-2-6-13-11(15)8-19-12(16)9-4-3-5-10(7-9)14(17)18/h3-5,7H,2,6,8H2,1H3,(H,13,15).
What are the key properties of [2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate?
[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate has a molecular weight of 266.25 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate is sourced from PubChem (CID 2622523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).