1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone

C13H14BrNO4 — CID 81211800

IUPAC1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCOC(CBr)C1
InChIInChI=1S/C13H14BrNO4/c14-6-10-7-15(3-4-17-10)13(16)9-1-2-11-12(5-9)19-8-18-11/h1-2,5,10H,3-4,6-8H2
InChIKeyRLAWUYSHVCMXFA-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.65
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone

1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone (PubChem CID 81211800) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone
PubChem CID81211800
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCOC(CBr)C1
InChIInChI=1S/C13H14BrNO4/c14-6-10-7-15(3-4-17-10)13(16)9-1-2-11-12(5-9)19-8-18-11/h1-2,5,10H,3-4,6-8H2
InChIKeyRLAWUYSHVCMXFA-UHFFFAOYSA-N
XLogP1.65
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-yl-(2-ethylmorpholin-4-yl)methanone
CID 43070650
1,3-benzodioxol-5-yl-(2-benzylmorpholin-4-yl)methanone
CID 110643907
[2-(bromomethyl)morpholin-4-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 81210605
[2-(bromomethyl)morpholin-4-yl]-(4-chlorophenyl)methanone
CID 81211077
[2-(bromomethyl)morpholin-4-yl]-[4-(dimethylamino)phenyl]methanone
CID 81211880
N-[[4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 46059631
1,3-benzodioxol-5-yl-[2-(4-bromophenyl)morpholin-4-yl]methanone
CID 47913286
[2-(bromomethyl)morpholin-4-yl]-pyrimidin-5-ylmethanone
CID 102922742
[2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone
CID 81210603
[2-(bromomethyl)morpholin-4-yl]-(4-propan-2-ylphenyl)methanone
CID 81212043
3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile
CID 81211073
1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 46059832

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone (CID 81211800) is 1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCOC(CBr)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone?
The InChIKey is RLAWUYSHVCMXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c14-6-10-7-15(3-4-17-10)13(16)9-1-2-11-12(5-9)19-8-18-11/h1-2,5,10H,3-4,6-8H2.
What are the key properties of 1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone?
1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone has a molecular weight of 328.16 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone is sourced from PubChem (CID 81211800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).