[2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone

C12H13BrN2O4 — CID 81210238

IUPAC[2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCOC(CBr)C1
InChIInChI=1S/C12H13BrN2O4/c13-7-9-8-14(5-6-19-9)12(16)10-3-1-2-4-11(10)15(17)18/h1-4,9H,5-8H2
InChIKeyKAPGMAYCUPMQLJ-UHFFFAOYSA-N
MW329.15 g/mol
LogP1.83
Rot. Bonds3

About [2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone

[2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone (PubChem CID 81210238) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is [2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone
PubChem CID81210238
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name[2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCOC(CBr)C1
InChIInChI=1S/C12H13BrN2O4/c13-7-9-8-14(5-6-19-9)12(16)10-3-1-2-4-11(10)15(17)18/h1-4,9H,5-8H2
InChIKeyKAPGMAYCUPMQLJ-UHFFFAOYSA-N
XLogP1.83
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 51.83
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-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid
CID 66421162
(2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 115678605
[2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone
CID 81484249
1-benzothiophen-3-yl-[2-(bromomethyl)morpholin-4-yl]methanone
CID 81209686
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
(2-amino-5-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 62155670
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
[2-(bromomethyl)morpholin-4-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 81212035
[2-(bromomethyl)morpholin-4-yl]-quinolin-8-ylmethanone
CID 81211794
[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 55030749
(2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 115772345
1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 81209298

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone (CID 81210238) is [2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCOC(CBr)C1.
What is the InChIKey of [2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone?
The InChIKey is KAPGMAYCUPMQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c13-7-9-8-14(5-6-19-9)12(16)10-3-1-2-4-11(10)15(17)18/h1-4,9H,5-8H2.
What are the key properties of [2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone?
[2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone has a molecular weight of 329.15 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)morpholin-4-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 81210238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).