3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile

C13H13BrN2O2 — CID 81211073

IUPAC3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCOC(CBr)C2)c1
InChIInChI=1S/C13H13BrN2O2/c14-7-12-9-16(4-5-18-12)13(17)11-3-1-2-10(6-11)8-15/h1-3,6,12H,4-5,7,9H2
InChIKeyRHBZHLWRGTUDTG-UHFFFAOYSA-N
MW309.16 g/mol
LogP1.79
Rot. Bonds2

About 3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile

3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile (PubChem CID 81211073) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile
PubChem CID81211073
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCOC(CBr)C2)c1
InChIInChI=1S/C13H13BrN2O2/c14-7-12-9-16(4-5-18-12)13(17)11-3-1-2-10(6-11)8-15/h1-3,6,12H,4-5,7,9H2
InChIKeyRHBZHLWRGTUDTG-UHFFFAOYSA-N
XLogP1.79
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile
CID 129343097
3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile
CID 92759892
4-[3-[(2R)-2-(2-methoxyethyl)morpholine-4-carbonyl]phenyl]benzonitrile
CID 126432915
1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone
CID 81211800
[2-(bromomethyl)morpholin-4-yl]-(4-chlorophenyl)methanone
CID 81211077
[2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone
CID 81210603
[2-(bromomethyl)morpholin-4-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 81210605
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
3-(2-ethylmorpholine-4-carbonyl)benzoic acid
CID 43563067
[2-(bromomethyl)morpholin-4-yl]-pyrimidin-5-ylmethanone
CID 102922742
3-[(3R)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 124891483
[2-(bromomethyl)morpholin-4-yl]-(4-propan-2-ylphenyl)methanone
CID 81212043

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile?
The IUPAC name of 3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile (CID 81211073) is 3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile.
What is the SMILES notation for 3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile?
The canonical SMILES for 3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCOC(CBr)C2)c1.
What is the InChIKey of 3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile?
The InChIKey is RHBZHLWRGTUDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-7-12-9-16(4-5-18-12)13(17)11-3-1-2-10(6-11)8-15/h1-3,6,12H,4-5,7,9H2.
What are the key properties of 3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile?
3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile has a molecular weight of 309.16 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile is sourced from PubChem (CID 81211073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).