ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate

C13H15ClN2O5 — CID 115931277

IUPACethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H15ClN2O5/c1-2-21-11(17)7-4-8-15-13(18)9-5-3-6-10(12(9)14)16(19)20/h3,5-6H,2,4,7-8H2,1H3,(H,15,18)
InChIKeyQBKWRQLTGHMULB-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.32
Rot. Bonds7

About ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate

ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate (PubChem CID 115931277) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate
PubChem CID115931277
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Nameethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H15ClN2O5/c1-2-21-11(17)7-4-8-15-13(18)9-5-3-6-10(12(9)14)16(19)20/h3,5-6H,2,4,7-8H2,1H3,(H,15,18)
InChIKeyQBKWRQLTGHMULB-UHFFFAOYSA-N
XLogP2.32
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate 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

ethyl 4-[(2-chloro-6-nitrobenzoyl)amino]butanoate
CID 64579541
2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
CID 112576310
2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 115931099
ethyl 4-[(5-hydroxy-2-nitrobenzoyl)amino]butanoate
CID 107076096
2-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 19779109
ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate
CID 80979995
ethyl 4-(2-chloro-6-nitroanilino)butanoate
CID 64578751
methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate
CID 31541051
2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide
CID 104759986
methyl 6-[(2-nitrobenzoyl)amino]hexanoate
CID 31839179
2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
CID 106252009
N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide
CID 2172330

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate?
The IUPAC name of ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate (CID 115931277) is ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate is CCOC(=O)CCCNC(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate?
The InChIKey is QBKWRQLTGHMULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-2-21-11(17)7-4-8-15-13(18)9-5-3-6-10(12(9)14)16(19)20/h3,5-6H,2,4,7-8H2,1H3,(H,15,18).
What are the key properties of ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate?
ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate has a molecular weight of 314.73 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate is sourced from PubChem (CID 115931277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).