4-acetyl-3-[2-(3-bromophenyl)morpholin-4-yl]benzonitrile

C19H17BrN2O2 — CID 133457155

IUPAC4-acetyl-3-[2-(3-bromophenyl)morpholin-4-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCOC(c2cccc(Br)c2)C1
InChIInChI=1S/C19H17BrN2O2/c1-13(23)17-6-5-14(11-21)9-18(17)22-7-8-24-19(12-22)15-3-2-4-16(20)10-15/h2-6,9-10,19H,7-8,12H2,1H3
InChIKeyANDXHZPVADKVNK-UHFFFAOYSA-N
MW385.26 g/mol
LogP4.10
Rot. Bonds3

About 4-acetyl-3-[2-(3-bromophenyl)morpholin-4-yl]benzonitrile

4-acetyl-3-[2-(3-bromophenyl)morpholin-4-yl]benzonitrile (PubChem CID 133457155) has the molecular formula C19H17BrN2O2 and a molecular weight of 385.26 g/mol. Its IUPAC name is 4-acetyl-3-[2-(3-bromophenyl)morpholin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[2-(3-bromophenyl)morpholin-4-yl]benzonitrile
PubChem CID133457155
Molecular FormulaC19H17BrN2O2
Molecular Weight385.26 g/mol
Exact Mass384.05
IUPAC Name4-acetyl-3-[2-(3-bromophenyl)morpholin-4-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCOC(c2cccc(Br)c2)C1
InChIInChI=1S/C19H17BrN2O2/c1-13(23)17-6-5-14(11-21)9-18(17)22-7-8-24-19(12-22)15-3-2-4-16(20)10-15/h2-6,9-10,19H,7-8,12H2,1H3
InChIKeyANDXHZPVADKVNK-UHFFFAOYSA-N
XLogP4.10
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
CID 106669906
2-[2-(3-bromophenyl)morpholin-4-yl]propanamide
CID 51102088
2-(3-bromophenyl)-4-methylmorpholine
CID 82184638
(2R)-2-(3-cyanophenyl)-N-methyl-N-propan-2-ylmorpholine-4-carboxamide
CID 124884126
2-[(2S)-2-(3-bromophenyl)morpholin-4-yl]acetic acid
CID 124704474
4-acetyl-2-[2-(3,4-difluorophenyl)morpholin-4-yl]benzonitrile
CID 133457479
2-(3-bromophenyl)-4-methylsulfonylmorpholine
CID 110364445
4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile
CID 133457813
2-(3-bromophenyl)-N,N-diethylmorpholine-4-carboxamide
CID 110364441
methyl 4-cyano-2-morpholin-4-ylbenzoate
CID 171037112
[2-(3-bromophenyl)morpholin-4-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119308183
(2S)-2-amino-1-[(2S)-2-(3-bromophenyl)morpholin-4-yl]-3-methylbutan-1-one
CID 99702196

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[2-(3-bromophenyl)morpholin-4-yl]benzonitrile?
The IUPAC name of 4-acetyl-3-[2-(3-bromophenyl)morpholin-4-yl]benzonitrile (CID 133457155) is 4-acetyl-3-[2-(3-bromophenyl)morpholin-4-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[2-(3-bromophenyl)morpholin-4-yl]benzonitrile?
The canonical SMILES for 4-acetyl-3-[2-(3-bromophenyl)morpholin-4-yl]benzonitrile is CC(=O)c1ccc(C#N)cc1N1CCOC(c2cccc(Br)c2)C1.
What is the InChIKey of 4-acetyl-3-[2-(3-bromophenyl)morpholin-4-yl]benzonitrile?
The InChIKey is ANDXHZPVADKVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2/c1-13(23)17-6-5-14(11-21)9-18(17)22-7-8-24-19(12-22)15-3-2-4-16(20)10-15/h2-6,9-10,19H,7-8,12H2,1H3.
What are the key properties of 4-acetyl-3-[2-(3-bromophenyl)morpholin-4-yl]benzonitrile?
4-acetyl-3-[2-(3-bromophenyl)morpholin-4-yl]benzonitrile has a molecular weight of 385.26 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[2-(3-bromophenyl)morpholin-4-yl]benzonitrile is sourced from PubChem (CID 133457155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).