2-[(2-chlorophenoxy)carbonyl-methylamino]ethyl 4-nitrobenzoate

C17H15ClN2O6 — CID 134123106

IUPAC2-[(2-chlorophenoxy)carbonyl-methylamino]ethyl 4-nitrobenzoate
SMILESCN(CCOC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccccc1Cl
InChIInChI=1S/C17H15ClN2O6/c1-19(17(22)26-15-5-3-2-4-14(15)18)10-11-25-16(21)12-6-8-13(9-7-12)20(23)24/h2-9H,10-11H2,1H3
InChIKeyNZCWJAAMHWAWJZ-UHFFFAOYSA-N
MW378.77 g/mol
LogP3.54
Rot. Bonds6

About 2-[(2-chlorophenoxy)carbonyl-methylamino]ethyl 4-nitrobenzoate

2-[(2-chlorophenoxy)carbonyl-methylamino]ethyl 4-nitrobenzoate (PubChem CID 134123106) has the molecular formula C17H15ClN2O6 and a molecular weight of 378.77 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)carbonyl-methylamino]ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)carbonyl-methylamino]ethyl 4-nitrobenzoate
PubChem CID134123106
Molecular FormulaC17H15ClN2O6
Molecular Weight378.77 g/mol
Exact Mass378.06
IUPAC Name2-[(2-chlorophenoxy)carbonyl-methylamino]ethyl 4-nitrobenzoate
SMILESCN(CCOC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccccc1Cl
InChIInChI=1S/C17H15ClN2O6/c1-19(17(22)26-15-5-3-2-4-14(15)18)10-11-25-16(21)12-6-8-13(9-7-12)20(23)24/h2-9H,10-11H2,1H3
InChIKeyNZCWJAAMHWAWJZ-UHFFFAOYSA-N
XLogP3.54
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2-chlorophenyl) N-(2-aminoethyl)-N-methylcarbamate
CID 83823724
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate
CID 71331099
propyl 2-(4-nitrobenzoyl)oxybenzoate
CID 2170906
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
CID 22994694
3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride
CID 71315940
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 4875964
2-cyanoethyl 4-nitrobenzoate
CID 71397538
(2-chlorophenyl) 4-ethylbenzoate
CID 583746
[(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate
CID 7834985
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate
CID 9008322

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)carbonyl-methylamino]ethyl 4-nitrobenzoate?
The IUPAC name of 2-[(2-chlorophenoxy)carbonyl-methylamino]ethyl 4-nitrobenzoate (CID 134123106) is 2-[(2-chlorophenoxy)carbonyl-methylamino]ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-[(2-chlorophenoxy)carbonyl-methylamino]ethyl 4-nitrobenzoate?
The canonical SMILES for 2-[(2-chlorophenoxy)carbonyl-methylamino]ethyl 4-nitrobenzoate is CN(CCOC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenoxy)carbonyl-methylamino]ethyl 4-nitrobenzoate?
The InChIKey is NZCWJAAMHWAWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6/c1-19(17(22)26-15-5-3-2-4-14(15)18)10-11-25-16(21)12-6-8-13(9-7-12)20(23)24/h2-9H,10-11H2,1H3.
What are the key properties of 2-[(2-chlorophenoxy)carbonyl-methylamino]ethyl 4-nitrobenzoate?
2-[(2-chlorophenoxy)carbonyl-methylamino]ethyl 4-nitrobenzoate has a molecular weight of 378.77 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenoxy)carbonyl-methylamino]ethyl 4-nitrobenzoate is sourced from PubChem (CID 134123106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).