4-(5-iodo-6-nitro-3-pyridinyl)morpholine;morpholine;4-(5-morpholin-4-yl-6-nitro-3-pyridinyl)morpholine

C26H37IN8O8 — CID 161049288

IUPAC4-(5-iodo-6-nitro-3-pyridinyl)morpholine;morpholine;4-(5-morpholin-4-yl-6-nitro-3-pyridinyl)morpholine
SMILESC1COCCN1.O=[N+]([O-])c1ncc(N2CCOCC2)cc1I.O=[N+]([O-])c1ncc(N2CCOCC2)cc1N1CCOCC1
InChIInChI=1S/C13H18N4O4.C9H10IN3O3.C4H9NO/c18-17(19)13-12(16-3-7-21-8-4-16)9-11(10-14-13)15-1-5-20-6-2-15;10-8-5-7(6-11-9(8)13(14)15)12-1-3-16-4-2-12;1-3-6-4-2-5-1/h9-10H,1-8H2;5-6H,1-4H2;5H,1-4H2
InChIKeyUBXLOLLGHYIWMN-UHFFFAOYSA-N
MW716.53 g/mol
LogP1.70
Rot. Bonds5

About 4-(5-iodo-6-nitro-3-pyridinyl)morpholine;morpholine;4-(5-morpholin-4-yl-6-nitro-3-pyridinyl)morpholine

4-(5-iodo-6-nitro-3-pyridinyl)morpholine;morpholine;4-(5-morpholin-4-yl-6-nitro-3-pyridinyl)morpholine (PubChem CID 161049288) has the molecular formula C26H37IN8O8 and a molecular weight of 716.53 g/mol. Its IUPAC name is 4-(5-iodo-6-nitro-3-pyridinyl)morpholine;morpholine;4-(5-morpholin-4-yl-6-nitro-3-pyridinyl)morpholine.

Molecular Properties

Compound Name4-(5-iodo-6-nitro-3-pyridinyl)morpholine;morpholine;4-(5-morpholin-4-yl-6-nitro-3-pyridinyl)morpholine
PubChem CID161049288
Molecular FormulaC26H37IN8O8
Molecular Weight716.53 g/mol
Exact Mass716.18
IUPAC Name4-(5-iodo-6-nitro-3-pyridinyl)morpholine;morpholine;4-(5-morpholin-4-yl-6-nitro-3-pyridinyl)morpholine
SMILESC1COCCN1.O=[N+]([O-])c1ncc(N2CCOCC2)cc1I.O=[N+]([O-])c1ncc(N2CCOCC2)cc1N1CCOCC1
InChIInChI=1S/C13H18N4O4.C9H10IN3O3.C4H9NO/c18-17(19)13-12(16-3-7-21-8-4-16)9-11(10-14-13)15-1-5-20-6-2-15;10-8-5-7(6-11-9(8)13(14)15)12-1-3-16-4-2-12;1-3-6-4-2-5-1/h9-10H,1-8H2;5-6H,1-4H2;5H,1-4H2
InChIKeyUBXLOLLGHYIWMN-UHFFFAOYSA-N
XLogP1.70
TPSA170.73 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.53
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

4-(2-nitro-5-piperazin-1-ylphenyl)morpholine;hydrochloride
CID 17354179
5-bromo-3-nitropyridine-2-carbonitrile;morpholine;5-morpholin-4-yl-3-nitropyridine-2-carbonitrile
CID 158609111
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
4-(4-iodo-3-nitrophenyl)morpholine
CID 121330336
morpholine;4-morpholin-4-yl-7-nitro-1H-quinolin-2-one
CID 158641955
4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-3-yl)morpholine
CID 67155951
4-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
CID 2866183
4-[5-(5-fluoropyrimidin-2-yl)-2-nitrophenyl]morpholine
CID 151690779
7-morpholin-4-yl-6-nitro-3,4-dihydro-2H-1,4-benzoxazine
CID 129284369
4-(6-nitro-3-bicyclo[3.1.1]hepta-1,3,5-trienyl)morpholine
CID 173213959
4-(3-iodo-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl)morpholine
CID 129162983
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965

Frequently Asked Questions

What is the IUPAC name of 4-(5-iodo-6-nitro-3-pyridinyl)morpholine;morpholine;4-(5-morpholin-4-yl-6-nitro-3-pyridinyl)morpholine?
The IUPAC name of 4-(5-iodo-6-nitro-3-pyridinyl)morpholine;morpholine;4-(5-morpholin-4-yl-6-nitro-3-pyridinyl)morpholine (CID 161049288) is 4-(5-iodo-6-nitro-3-pyridinyl)morpholine;morpholine;4-(5-morpholin-4-yl-6-nitro-3-pyridinyl)morpholine.
What is the SMILES notation for 4-(5-iodo-6-nitro-3-pyridinyl)morpholine;morpholine;4-(5-morpholin-4-yl-6-nitro-3-pyridinyl)morpholine?
The canonical SMILES for 4-(5-iodo-6-nitro-3-pyridinyl)morpholine;morpholine;4-(5-morpholin-4-yl-6-nitro-3-pyridinyl)morpholine is C1COCCN1.O=[N+]([O-])c1ncc(N2CCOCC2)cc1I.O=[N+]([O-])c1ncc(N2CCOCC2)cc1N1CCOCC1.
What is the InChIKey of 4-(5-iodo-6-nitro-3-pyridinyl)morpholine;morpholine;4-(5-morpholin-4-yl-6-nitro-3-pyridinyl)morpholine?
The InChIKey is UBXLOLLGHYIWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4.C9H10IN3O3.C4H9NO/c18-17(19)13-12(16-3-7-21-8-4-16)9-11(10-14-13)15-1-5-20-6-2-15;10-8-5-7(6-11-9(8)13(14)15)12-1-3-16-4-2-12;1-3-6-4-2-5-1/h9-10H,1-8H2;5-6H,1-4H2;5H,1-4H2.
What are the key properties of 4-(5-iodo-6-nitro-3-pyridinyl)morpholine;morpholine;4-(5-morpholin-4-yl-6-nitro-3-pyridinyl)morpholine?
4-(5-iodo-6-nitro-3-pyridinyl)morpholine;morpholine;4-(5-morpholin-4-yl-6-nitro-3-pyridinyl)morpholine has a molecular weight of 716.53 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-iodo-6-nitro-3-pyridinyl)morpholine;morpholine;4-(5-morpholin-4-yl-6-nitro-3-pyridinyl)morpholine is sourced from PubChem (CID 161049288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).