(5-morpholin-4-yl-2,4-dinitrophenyl) 3-methylbutanoate

C15H19N3O7 — CID 155568691

IUPAC(5-morpholin-4-yl-2,4-dinitrophenyl) 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O7/c1-10(2)7-15(19)25-14-9-11(16-3-5-24-6-4-16)12(17(20)21)8-13(14)18(22)23/h8-10H,3-7H2,1-2H3
InChIKeyJCMWYTPAJMSCBN-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.29
Rot. Bonds6

About (5-morpholin-4-yl-2,4-dinitrophenyl) 3-methylbutanoate

(5-morpholin-4-yl-2,4-dinitrophenyl) 3-methylbutanoate (PubChem CID 155568691) has the molecular formula C15H19N3O7 and a molecular weight of 353.33 g/mol. Its IUPAC name is (5-morpholin-4-yl-2,4-dinitrophenyl) 3-methylbutanoate.

Molecular Properties

Compound Name(5-morpholin-4-yl-2,4-dinitrophenyl) 3-methylbutanoate
PubChem CID155568691
Molecular FormulaC15H19N3O7
Molecular Weight353.33 g/mol
Exact Mass353.12
IUPAC Name(5-morpholin-4-yl-2,4-dinitrophenyl) 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O7/c1-10(2)7-15(19)25-14-9-11(16-3-5-24-6-4-16)12(17(20)21)8-13(14)18(22)23/h8-10H,3-7H2,1-2H3
InChIKeyJCMWYTPAJMSCBN-UHFFFAOYSA-N
XLogP2.29
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.29
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) 3-methylbutanoate?
The IUPAC name of (5-morpholin-4-yl-2,4-dinitrophenyl) 3-methylbutanoate (CID 155568691) is (5-morpholin-4-yl-2,4-dinitrophenyl) 3-methylbutanoate.
What is the SMILES notation for (5-morpholin-4-yl-2,4-dinitrophenyl) 3-methylbutanoate?
The canonical SMILES for (5-morpholin-4-yl-2,4-dinitrophenyl) 3-methylbutanoate is CC(C)CC(=O)Oc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (5-morpholin-4-yl-2,4-dinitrophenyl) 3-methylbutanoate?
The InChIKey is JCMWYTPAJMSCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O7/c1-10(2)7-15(19)25-14-9-11(16-3-5-24-6-4-16)12(17(20)21)8-13(14)18(22)23/h8-10H,3-7H2,1-2H3.
What are the key properties of (5-morpholin-4-yl-2,4-dinitrophenyl) 3-methylbutanoate?
(5-morpholin-4-yl-2,4-dinitrophenyl) 3-methylbutanoate has a molecular weight of 353.33 g/mol, XLogP of 2.29, 6 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) 3-methylbutanoate is sourced from PubChem (CID 155568691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).