4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile

C12H11BrN2O2 — CID 117009521

IUPAC4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile
SMILESCc1cc(N2C(=O)COCC2C#N)ccc1Br
InChIInChI=1S/C12H11BrN2O2/c1-8-4-9(2-3-11(8)13)15-10(5-14)6-17-7-12(15)16/h2-4,10H,6-7H2,1H3
InChIKeyQOQQDIHKWFUKMJ-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.01
Rot. Bonds1

About 4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile

4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile (PubChem CID 117009521) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile
PubChem CID117009521
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile
SMILESCc1cc(N2C(=O)COCC2C#N)ccc1Br
InChIInChI=1S/C12H11BrN2O2/c1-8-4-9(2-3-11(8)13)15-10(5-14)6-17-7-12(15)16/h2-4,10H,6-7H2,1H3
InChIKeyQOQQDIHKWFUKMJ-UHFFFAOYSA-N
XLogP2.01
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile?
The IUPAC name of 4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile (CID 117009521) is 4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile is Cc1cc(N2C(=O)COCC2C#N)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile?
The InChIKey is QOQQDIHKWFUKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-8-4-9(2-3-11(8)13)15-10(5-14)6-17-7-12(15)16/h2-4,10H,6-7H2,1H3.
What are the key properties of 4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile?
4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile has a molecular weight of 295.14 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile is sourced from PubChem (CID 117009521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).