(5-morpholin-4-yl-2,4-dinitrophenyl) propanoate

C13H15N3O7 — CID 155520931

IUPAC(5-morpholin-4-yl-2,4-dinitrophenyl) propanoate
SMILESCCC(=O)Oc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O7/c1-2-13(17)23-12-8-9(14-3-5-22-6-4-14)10(15(18)19)7-11(12)16(20)21/h7-8H,2-6H2,1H3
InChIKeyNAIVVGUHXJFOJS-UHFFFAOYSA-N
MW325.28 g/mol
LogP1.65
Rot. Bonds5

About (5-morpholin-4-yl-2,4-dinitrophenyl) propanoate

(5-morpholin-4-yl-2,4-dinitrophenyl) propanoate (PubChem CID 155520931) has the molecular formula C13H15N3O7 and a molecular weight of 325.28 g/mol. Its IUPAC name is (5-morpholin-4-yl-2,4-dinitrophenyl) propanoate.

Molecular Properties

Compound Name(5-morpholin-4-yl-2,4-dinitrophenyl) propanoate
PubChem CID155520931
Molecular FormulaC13H15N3O7
Molecular Weight325.28 g/mol
Exact Mass325.09
IUPAC Name(5-morpholin-4-yl-2,4-dinitrophenyl) propanoate
SMILESCCC(=O)Oc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O7/c1-2-13(17)23-12-8-9(14-3-5-22-6-4-14)10(15(18)19)7-11(12)16(20)21/h7-8H,2-6H2,1H3
InChIKeyNAIVVGUHXJFOJS-UHFFFAOYSA-N
XLogP1.65
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-morpholin-4-yl-2,4-dinitrophenyl) propanoate?
The IUPAC name of (5-morpholin-4-yl-2,4-dinitrophenyl) propanoate (CID 155520931) is (5-morpholin-4-yl-2,4-dinitrophenyl) propanoate.
What is the SMILES notation for (5-morpholin-4-yl-2,4-dinitrophenyl) propanoate?
The canonical SMILES for (5-morpholin-4-yl-2,4-dinitrophenyl) propanoate is CCC(=O)Oc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (5-morpholin-4-yl-2,4-dinitrophenyl) propanoate?
The InChIKey is NAIVVGUHXJFOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O7/c1-2-13(17)23-12-8-9(14-3-5-22-6-4-14)10(15(18)19)7-11(12)16(20)21/h7-8H,2-6H2,1H3.
What are the key properties of (5-morpholin-4-yl-2,4-dinitrophenyl) propanoate?
(5-morpholin-4-yl-2,4-dinitrophenyl) propanoate has a molecular weight of 325.28 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-morpholin-4-yl-2,4-dinitrophenyl) propanoate is sourced from PubChem (CID 155520931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).