[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone

C13H14BrClN2O4 — CID 81214135

IUPAC[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone
SMILESCC1COC(CBr)CN1C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14BrClN2O4/c1-8-7-21-10(5-14)6-16(8)13(18)11-3-2-9(15)4-12(11)17(19)20/h2-4,8,10H,5-7H2,1H3
InChIKeyYCPLHYUQLQVTEQ-UHFFFAOYSA-N
MW377.62 g/mol
LogP2.87
Rot. Bonds3

About [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone

[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone (PubChem CID 81214135) has the molecular formula C13H14BrClN2O4 and a molecular weight of 377.62 g/mol. Its IUPAC name is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone
PubChem CID81214135
Molecular FormulaC13H14BrClN2O4
Molecular Weight377.62 g/mol
Exact Mass375.98
IUPAC Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone
SMILESCC1COC(CBr)CN1C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14BrClN2O4/c1-8-7-21-10(5-14)6-16(8)13(18)11-3-2-9(15)4-12(11)17(19)20/h2-4,8,10H,5-7H2,1H3
InChIKeyYCPLHYUQLQVTEQ-UHFFFAOYSA-N
XLogP2.87
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.62
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

[2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone
CID 81213687
[4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone
CID 4601301
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2-methyl-5-nitrophenyl)methanone
CID 81213800
(5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone
CID 81211578
(2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 115931366
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 81212401
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 81212391
[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 5105037
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 81212071
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 81213777
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 81212234
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone?
The IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone (CID 81214135) is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone?
The canonical SMILES for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone is CC1COC(CBr)CN1C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone?
The InChIKey is YCPLHYUQLQVTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O4/c1-8-7-21-10(5-14)6-16(8)13(18)11-3-2-9(15)4-12(11)17(19)20/h2-4,8,10H,5-7H2,1H3.
What are the key properties of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone?
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone has a molecular weight of 377.62 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone is sourced from PubChem (CID 81214135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).