tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate

C13H15ClN2O5 — CID 142847428

IUPACtert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O5/c1-13(2,3)21-11(17)7-15-12(18)9-6-8(14)4-5-10(9)16(19)20/h4-6H,7H2,1-3H3,(H,15,18)
InChIKeyHMQVXBPSQIEFQM-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.32
Rot. Bonds4

About tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate

tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate (PubChem CID 142847428) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate
PubChem CID142847428
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Nametert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O5/c1-13(2,3)21-11(17)7-15-12(18)9-6-8(14)4-5-10(9)16(19)20/h4-6H,7H2,1-3H3,(H,15,18)
InChIKeyHMQVXBPSQIEFQM-UHFFFAOYSA-N
XLogP2.32
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107531
5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide
CID 102610522
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-N-[2-(dimethylamino)-2-methylpropyl]-2-nitrobenzamide
CID 60629816
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-nitrobenzamide
CID 112794669
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
CID 113272743
methyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate
CID 122603655
N-acetyl-5-chloro-2-nitrobenzamide
CID 61216177
5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide
CID 114297884

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate (CID 142847428) is tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate?
The InChIKey is HMQVXBPSQIEFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-13(2,3)21-11(17)7-15-12(18)9-6-8(14)4-5-10(9)16(19)20/h4-6H,7H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate?
tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate has a molecular weight of 314.73 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 142847428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).