[2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone

C17H14BrN3O6 — CID 60587125

IUPAC[2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCOC(c2ccc(Br)cc2)C1
InChIInChI=1S/C17H14BrN3O6/c18-13-3-1-11(2-4-13)16-10-19(5-6-27-16)17(22)12-7-14(20(23)24)9-15(8-12)21(25)26/h1-4,7-9,16H,5-6,10H2
InChIKeySGWQLUSQNANKBW-UHFFFAOYSA-N
MW436.22 g/mol
LogP3.48
Rot. Bonds4

About [2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone

[2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone (PubChem CID 60587125) has the molecular formula C17H14BrN3O6 and a molecular weight of 436.22 g/mol. Its IUPAC name is [2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone.

Molecular Properties

Compound Name[2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone
PubChem CID60587125
Molecular FormulaC17H14BrN3O6
Molecular Weight436.22 g/mol
Exact Mass435.01
IUPAC Name[2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCOC(c2ccc(Br)cc2)C1
InChIInChI=1S/C17H14BrN3O6/c18-13-3-1-11(2-4-13)16-10-19(5-6-27-16)17(22)12-7-14(20(23)24)9-15(8-12)21(25)26/h1-4,7-9,16H,5-6,10H2
InChIKeySGWQLUSQNANKBW-UHFFFAOYSA-N
XLogP3.48
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.22
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate
CID 55947888
[2-(4-methylphenyl)morpholin-4-yl]-(3-nitrophenyl)methanone
CID 121134777
[2-(4-bromophenyl)morpholin-4-yl]-(4-fluorophenyl)methanone
CID 47913292
[2-(4-bromophenyl)morpholin-4-yl]-(3-chlorophenyl)methanone
CID 47913302
1,3-benzodioxol-5-yl-[2-(4-bromophenyl)morpholin-4-yl]methanone
CID 47913286
[(2R)-2-(4-bromophenyl)morpholin-4-yl]-(1H-indol-6-yl)methanone
CID 95215393
[2-(3,5-dichlorophenyl)morpholin-4-yl]-(4-nitrophenyl)methanone
CID 121134485
[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 38374136
[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 38374133
(3-bromo-5-fluorophenyl)-(2-phenylmorpholin-4-yl)methanone
CID 110629876
[2-(4-bromophenyl)morpholin-4-yl]-(2,5-difluorophenyl)methanone
CID 47913144
[2-(4-bromophenyl)morpholin-4-yl]-(oxolan-2-yl)methanone
CID 47404799

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone?
The IUPAC name of [2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone (CID 60587125) is [2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone.
What is the SMILES notation for [2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone?
The canonical SMILES for [2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone is O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCOC(c2ccc(Br)cc2)C1.
What is the InChIKey of [2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone?
The InChIKey is SGWQLUSQNANKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O6/c18-13-3-1-11(2-4-13)16-10-19(5-6-27-16)17(22)12-7-14(20(23)24)9-15(8-12)21(25)26/h1-4,7-9,16H,5-6,10H2.
What are the key properties of [2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone?
[2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone has a molecular weight of 436.22 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)morpholin-4-yl]-(3,5-dinitrophenyl)methanone is sourced from PubChem (CID 60587125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).