[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate

C17H22N2O5 — CID 2106735

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESO=C(COC(=O)Cc1ccccc1[N+](=O)[O-])NCC1CCCCC1
InChIInChI=1S/C17H22N2O5/c20-16(18-11-13-6-2-1-3-7-13)12-24-17(21)10-14-8-4-5-9-15(14)19(22)23/h4-5,8-9,13H,1-3,6-7,10-12H2,(H,18,20)
InChIKeyHOIBJEGPZNAFMN-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.38
Rot. Bonds7

About [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate

[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate (PubChem CID 2106735) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
PubChem CID2106735
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESO=C(COC(=O)Cc1ccccc1[N+](=O)[O-])NCC1CCCCC1
InChIInChI=1S/C17H22N2O5/c20-16(18-11-13-6-2-1-3-7-13)12-24-17(21)10-14-8-4-5-9-15(14)19(22)23/h4-5,8-9,13H,1-3,6-7,10-12H2,(H,18,20)
InChIKeyHOIBJEGPZNAFMN-UHFFFAOYSA-N
XLogP2.38
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate (CID 2106735) is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate is O=C(COC(=O)Cc1ccccc1[N+](=O)[O-])NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is HOIBJEGPZNAFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c20-16(18-11-13-6-2-1-3-7-13)12-24-17(21)10-14-8-4-5-9-15(14)19(22)23/h4-5,8-9,13H,1-3,6-7,10-12H2,(H,18,20).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 334.37 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 2106735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).