1-(5-bromo-2-methylphenyl)-3-morpholin-4-ylprop-2-yn-1-one

C14H14BrNO2 — CID 116825831

IUPAC1-(5-bromo-2-methylphenyl)-3-morpholin-4-ylprop-2-yn-1-one
SMILESCc1ccc(Br)cc1C(=O)C#CN1CCOCC1
InChIInChI=1S/C14H14BrNO2/c1-11-2-3-12(15)10-13(11)14(17)4-5-16-6-8-18-9-7-16/h2-3,10H,6-9H2,1H3
InChIKeyXUECVSILHXZUNK-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.23
Rot. Bonds1

About 1-(5-bromo-2-methylphenyl)-3-morpholin-4-ylprop-2-yn-1-one

1-(5-bromo-2-methylphenyl)-3-morpholin-4-ylprop-2-yn-1-one (PubChem CID 116825831) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-3-morpholin-4-ylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-3-morpholin-4-ylprop-2-yn-1-one
PubChem CID116825831
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name1-(5-bromo-2-methylphenyl)-3-morpholin-4-ylprop-2-yn-1-one
SMILESCc1ccc(Br)cc1C(=O)C#CN1CCOCC1
InChIInChI=1S/C14H14BrNO2/c1-11-2-3-12(15)10-13(11)14(17)4-5-16-6-8-18-9-7-16/h2-3,10H,6-9H2,1H3
InChIKeyXUECVSILHXZUNK-UHFFFAOYSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-morpholin-4-yl-1-(4-propan-2-ylphenyl)prop-2-yn-1-one
CID 116825789
(5-bromo-2-methylphenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 65307467
2-[4-(5-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66420781
5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid
CID 114895703
(5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone
CID 65309510
1-(5-bromo-2-methylphenyl)-2-morpholin-3-ylethanone
CID 116919919
(5-bromo-2-methylphenyl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 65309438
(5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 65309140
(5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 65309336
1-(5-bromo-2-methylphenyl)pentane-1,4-dione
CID 83556651
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438275
5-bromo-2-chloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 51155963

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-3-morpholin-4-ylprop-2-yn-1-one?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-3-morpholin-4-ylprop-2-yn-1-one (CID 116825831) is 1-(5-bromo-2-methylphenyl)-3-morpholin-4-ylprop-2-yn-1-one.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-3-morpholin-4-ylprop-2-yn-1-one?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-3-morpholin-4-ylprop-2-yn-1-one is Cc1ccc(Br)cc1C(=O)C#CN1CCOCC1.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-3-morpholin-4-ylprop-2-yn-1-one?
The InChIKey is XUECVSILHXZUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-11-2-3-12(15)10-13(11)14(17)4-5-16-6-8-18-9-7-16/h2-3,10H,6-9H2,1H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)-3-morpholin-4-ylprop-2-yn-1-one?
1-(5-bromo-2-methylphenyl)-3-morpholin-4-ylprop-2-yn-1-one has a molecular weight of 308.18 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-3-morpholin-4-ylprop-2-yn-1-one is sourced from PubChem (CID 116825831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).