[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate

C13H15ClN2O5 — CID 2504665

IUPAC[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O5/c1-2-3-6-15-12(17)8-21-13(18)10-5-4-9(14)7-11(10)16(19)20/h4-5,7H,2-3,6,8H2,1H3,(H,15,17)
InChIKeyOVSDCSLGQBJFHI-UHFFFAOYSA-N
MW314.72 g/mol
LogP2.32
Rot. Bonds7

About [2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate

[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate (PubChem CID 2504665) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.72 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
PubChem CID2504665
Molecular FormulaC13H15ClN2O5
Molecular Weight314.72 g/mol
Exact Mass314.07
IUPAC Name[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O5/c1-2-3-6-15-12(17)8-21-13(18)10-5-4-9(14)7-11(10)16(19)20/h4-5,7H,2-3,6,8H2,1H3,(H,15,17)
InChIKeyOVSDCSLGQBJFHI-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 ≤ 500314.72
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

[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate
CID 2715233
[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864446
N-butyl-2-(4-chloro-2-nitrophenoxy)acetamide
CID 7979841
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-chloro-2-nitrobenzoate
CID 8865202
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2640518
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505075
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2097880
(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2504928
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851974
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 16595360
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 9015630
N-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide
CID 27457451

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate (CID 2504665) is [2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate is CCCCNC(=O)COC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The InChIKey is OVSDCSLGQBJFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-2-3-6-15-12(17)8-21-13(18)10-5-4-9(14)7-11(10)16(19)20/h4-5,7H,2-3,6,8H2,1H3,(H,15,17).
What are the key properties of [2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate has a molecular weight of 314.72 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 [2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 2504665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).