3-pyridin-3-ylpropyl 2-morpholin-4-yl-5-nitrobenzoate

C19H21N3O5 — CID 55331489

IUPAC3-pyridin-3-ylpropyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(OCCCc1cccnc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C19H21N3O5/c23-19(27-10-2-4-15-3-1-7-20-14-15)17-13-16(22(24)25)5-6-18(17)21-8-11-26-12-9-21/h1,3,5-7,13-14H,2,4,8-12H2
InChIKeyFBYJTSOGJCOIII-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.62
Rot. Bonds7

About 3-pyridin-3-ylpropyl 2-morpholin-4-yl-5-nitrobenzoate

3-pyridin-3-ylpropyl 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 55331489) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID55331489
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name3-pyridin-3-ylpropyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(OCCCc1cccnc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C19H21N3O5/c23-19(27-10-2-4-15-3-1-7-20-14-15)17-13-16(22(24)25)5-6-18(17)21-8-11-26-12-9-21/h1,3,5-7,13-14H,2,4,8-12H2
InChIKeyFBYJTSOGJCOIII-UHFFFAOYSA-N
XLogP2.62
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-morpholin-4-yl-5-nitrobenzoate
CID 55488294
3-pyridin-3-ylpropyl 5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoate
CID 55331545
3-(4-fluorophenoxy)propyl 2-morpholin-4-yl-5-nitrobenzoate
CID 31431504
2-(2-fluorophenoxy)ethyl 2-morpholin-4-yl-5-nitrobenzoate
CID 9118295
[2-oxo-2-(2-phenylethylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542151
(2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075401
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 9106937
(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 7404206
(2-anilino-2-oxoethyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7404236
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542086
(4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 16959286
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of 3-pyridin-3-ylpropyl 2-morpholin-4-yl-5-nitrobenzoate (CID 55331489) is 3-pyridin-3-ylpropyl 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for 3-pyridin-3-ylpropyl 2-morpholin-4-yl-5-nitrobenzoate is O=C(OCCCc1cccnc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of 3-pyridin-3-ylpropyl 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is FBYJTSOGJCOIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c23-19(27-10-2-4-15-3-1-7-20-14-15)17-13-16(22(24)25)5-6-18(17)21-8-11-26-12-9-21/h1,3,5-7,13-14H,2,4,8-12H2.
What are the key properties of 3-pyridin-3-ylpropyl 2-morpholin-4-yl-5-nitrobenzoate?
3-pyridin-3-ylpropyl 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 371.39 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 55331489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).