[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate

C12H13ClN2O5 — CID 2489692

IUPAC[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
SMILESCCCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H13ClN2O5/c1-2-5-14-11(16)7-20-12(17)9-6-8(15(18)19)3-4-10(9)13/h3-4,6H,2,5,7H2,1H3,(H,14,16)
InChIKeyNHTHNUNWPIVZSU-UHFFFAOYSA-N
MW300.70 g/mol
LogP1.93
Rot. Bonds6

About [2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate

[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate (PubChem CID 2489692) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
PubChem CID2489692
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
SMILESCCCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H13ClN2O5/c1-2-5-14-11(16)7-20-12(17)9-6-8(15(18)19)3-4-10(9)13/h3-4,6H,2,5,7H2,1H3,(H,14,16)
InChIKeyNHTHNUNWPIVZSU-UHFFFAOYSA-N
XLogP1.93
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 51.93
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'}

Analyze [2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 46790449
[2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983287
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631006
[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2631093
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813713
[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate
CID 2622523
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 9203070
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843927
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-chloro-5-nitrobenzoate
CID 7594554
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate
CID 18085469

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate (CID 2489692) is [2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate is CCCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is NHTHNUNWPIVZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-2-5-14-11(16)7-20-12(17)9-6-8(15(18)19)3-4-10(9)13/h3-4,6H,2,5,7H2,1H3,(H,14,16).
What are the key properties of [2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate?
[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 300.70 g/mol, XLogP of 1.93, 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] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 2489692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).