4-bromo-3-[(3-methylmorpholin-4-yl)methyl]benzonitrile

C13H15BrN2O — CID 67025538

IUPAC4-bromo-3-[(3-methylmorpholin-4-yl)methyl]benzonitrile
SMILESCC1COCCN1Cc1cc(C#N)ccc1Br
InChIInChI=1S/C13H15BrN2O/c1-10-9-17-5-4-16(10)8-12-6-11(7-15)2-3-13(12)14/h2-3,6,10H,4-5,8-9H2,1H3
InChIKeyBQZMPNHRYBRBCT-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.54
Rot. Bonds2

About 4-bromo-3-[(3-methylmorpholin-4-yl)methyl]benzonitrile

4-bromo-3-[(3-methylmorpholin-4-yl)methyl]benzonitrile (PubChem CID 67025538) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 4-bromo-3-[(3-methylmorpholin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-bromo-3-[(3-methylmorpholin-4-yl)methyl]benzonitrile
PubChem CID67025538
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name4-bromo-3-[(3-methylmorpholin-4-yl)methyl]benzonitrile
SMILESCC1COCCN1Cc1cc(C#N)ccc1Br
InChIInChI=1S/C13H15BrN2O/c1-10-9-17-5-4-16(10)8-12-6-11(7-15)2-3-13(12)14/h2-3,6,10H,4-5,8-9H2,1H3
InChIKeyBQZMPNHRYBRBCT-UHFFFAOYSA-N
XLogP2.54
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(3-methylmorpholin-4-yl)methyl]benzonitrile?
The IUPAC name of 4-bromo-3-[(3-methylmorpholin-4-yl)methyl]benzonitrile (CID 67025538) is 4-bromo-3-[(3-methylmorpholin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-bromo-3-[(3-methylmorpholin-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-bromo-3-[(3-methylmorpholin-4-yl)methyl]benzonitrile is CC1COCCN1Cc1cc(C#N)ccc1Br.
What is the InChIKey of 4-bromo-3-[(3-methylmorpholin-4-yl)methyl]benzonitrile?
The InChIKey is BQZMPNHRYBRBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-10-9-17-5-4-16(10)8-12-6-11(7-15)2-3-13(12)14/h2-3,6,10H,4-5,8-9H2,1H3.
What are the key properties of 4-bromo-3-[(3-methylmorpholin-4-yl)methyl]benzonitrile?
4-bromo-3-[(3-methylmorpholin-4-yl)methyl]benzonitrile has a molecular weight of 295.18 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(3-methylmorpholin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 67025538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).