(2-morpholin-4-yl-2-oxoethyl) 4-amino-3-nitrobenzoate

C13H15N3O6 — CID 3571436

IUPAC(2-morpholin-4-yl-2-oxoethyl) 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O6/c14-10-2-1-9(7-11(10)16(19)20)13(18)22-8-12(17)15-3-5-21-6-4-15/h1-2,7H,3-6,8,14H2
InChIKeyKJPLPRYAQRZMCO-UHFFFAOYSA-N
MW309.28 g/mol
LogP0.19
Rot. Bonds4

About (2-morpholin-4-yl-2-oxoethyl) 4-amino-3-nitrobenzoate

(2-morpholin-4-yl-2-oxoethyl) 4-amino-3-nitrobenzoate (PubChem CID 3571436) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) 4-amino-3-nitrobenzoate
PubChem CID3571436
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O6/c14-10-2-1-9(7-11(10)16(19)20)13(18)22-8-12(17)15-3-5-21-6-4-15/h1-2,7H,3-6,8,14H2
InChIKeyKJPLPRYAQRZMCO-UHFFFAOYSA-N
XLogP0.19
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-morpholin-4-yl-2-oxoethyl) 4-amino-3-nitrobenzoate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 4-amino-3-nitrobenzoate (CID 3571436) is (2-morpholin-4-yl-2-oxoethyl) 4-amino-3-nitrobenzoate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 4-amino-3-nitrobenzoate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 4-amino-3-nitrobenzoate?
The InChIKey is KJPLPRYAQRZMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6/c14-10-2-1-9(7-11(10)16(19)20)13(18)22-8-12(17)15-3-5-21-6-4-15/h1-2,7H,3-6,8,14H2.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 4-amino-3-nitrobenzoate?
(2-morpholin-4-yl-2-oxoethyl) 4-amino-3-nitrobenzoate has a molecular weight of 309.28 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) 4-amino-3-nitrobenzoate is sourced from PubChem (CID 3571436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).