ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate

C13H15ClN2O5 — CID 78993945

IUPACethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15ClN2O5/c1-2-21-12(17)4-3-5-15-13(18)9-6-10(14)8-11(7-9)16(19)20/h6-8H,2-5H2,1H3,(H,15,18)
InChIKeyUCLUUSRMRQSXNL-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.32
Rot. Bonds7

About ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate

ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate (PubChem CID 78993945) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate
PubChem CID78993945
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Nameethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15ClN2O5/c1-2-21-12(17)4-3-5-15-13(18)9-6-10(14)8-11(7-9)16(19)20/h6-8H,2-5H2,1H3,(H,15,18)
InChIKeyUCLUUSRMRQSXNL-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'}

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Related Compounds

ethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate
CID 80980209
ethyl 3-[(3,5-dichlorobenzoyl)amino]propanoate
CID 47437680
N-(3-aminobutyl)-3-chloro-5-nitrobenzamide
CID 81479249
3-chloro-N-ethoxy-5-nitrobenzamide
CID 78994602
3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide
CID 107300573
3-chloro-N-(6-iodohexyl)-5-nitrobenzamide
CID 107848545
N-(4-bromopentyl)-3-chloro-5-nitrobenzamide
CID 106130448
ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate
CID 64576557
N-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide
CID 106307204
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
ethyl 3-[(3-hex-1-enyl-5-nitrobenzoyl)amino]propanoate
CID 139665468
3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79039040

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate?
The IUPAC name of ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate (CID 78993945) is ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate is CCOC(=O)CCCNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate?
The InChIKey is UCLUUSRMRQSXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-2-21-12(17)4-3-5-15-13(18)9-6-10(14)8-11(7-9)16(19)20/h6-8H,2-5H2,1H3,(H,15,18).
What are the key properties of ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate?
ethyl 4-[(3-chloro-5-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-[(3-chloro-5-nitrobenzoyl)amino]butanoate is sourced from PubChem (CID 78993945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).