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

C14H17N3O8 — CID 155536771

IUPAC(5-morpholin-4-yl-2,4-dinitrophenyl) 3-methoxypropanoate
SMILESCOCCC(=O)Oc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O8/c1-23-5-2-14(18)25-13-9-10(15-3-6-24-7-4-15)11(16(19)20)8-12(13)17(21)22/h8-9H,2-7H2,1H3
InChIKeyXXQBJHLTZZBFNC-UHFFFAOYSA-N
MW355.30 g/mol
LogP1.28
Rot. Bonds7

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

(5-morpholin-4-yl-2,4-dinitrophenyl) 3-methoxypropanoate (PubChem CID 155536771) has the molecular formula C14H17N3O8 and a molecular weight of 355.30 g/mol. Its IUPAC name is (5-morpholin-4-yl-2,4-dinitrophenyl) 3-methoxypropanoate.

Molecular Properties

Compound Name(5-morpholin-4-yl-2,4-dinitrophenyl) 3-methoxypropanoate
PubChem CID155536771
Molecular FormulaC14H17N3O8
Molecular Weight355.30 g/mol
Exact Mass355.10
IUPAC Name(5-morpholin-4-yl-2,4-dinitrophenyl) 3-methoxypropanoate
SMILESCOCCC(=O)Oc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O8/c1-23-5-2-14(18)25-13-9-10(15-3-6-24-7-4-15)11(16(19)20)8-12(13)17(21)22/h8-9H,2-7H2,1H3
InChIKeyXXQBJHLTZZBFNC-UHFFFAOYSA-N
XLogP1.28
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

5-morpholin-4-yl-2,4-dinitrobenzoic acid
CID 141481199
4-morpholin-4-yl-5-nitrophthalic acid
CID 4615082
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
2-fluoro-5-morpholin-4-yl-4-nitrobenzoic acid
CID 104699515
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
3,4-dimethoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127084
4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)morpholine
CID 2872322
4-(2-nitro-5-propan-2-ylphenyl)morpholine
CID 155136667
N-acetyl-N-(4-morpholin-4-yl-3-nitrophenyl)acetamide
CID 138624235
(4-morpholin-4-yl-2-nitrophenyl) carbamate
CID 175004808
N-(2-chloro-5-morpholin-4-yl-4-nitrophenyl)-2-methylpropanamide
CID 50881059

Frequently Asked Questions

What is the IUPAC name of (5-morpholin-4-yl-2,4-dinitrophenyl) 3-methoxypropanoate?
The IUPAC name of (5-morpholin-4-yl-2,4-dinitrophenyl) 3-methoxypropanoate (CID 155536771) is (5-morpholin-4-yl-2,4-dinitrophenyl) 3-methoxypropanoate.
What is the SMILES notation for (5-morpholin-4-yl-2,4-dinitrophenyl) 3-methoxypropanoate?
The canonical SMILES for (5-morpholin-4-yl-2,4-dinitrophenyl) 3-methoxypropanoate is COCCC(=O)Oc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (5-morpholin-4-yl-2,4-dinitrophenyl) 3-methoxypropanoate?
The InChIKey is XXQBJHLTZZBFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O8/c1-23-5-2-14(18)25-13-9-10(15-3-6-24-7-4-15)11(16(19)20)8-12(13)17(21)22/h8-9H,2-7H2,1H3.
What are the key properties of (5-morpholin-4-yl-2,4-dinitrophenyl) 3-methoxypropanoate?
(5-morpholin-4-yl-2,4-dinitrophenyl) 3-methoxypropanoate has a molecular weight of 355.30 g/mol, XLogP of 1.28, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-morpholin-4-yl-2,4-dinitrophenyl) 3-methoxypropanoate is sourced from PubChem (CID 155536771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).