2-bromo-5-(morpholin-4-ylmethyl)benzonitrile

C12H13BrN2O — CID 131520948

IUPAC2-bromo-5-(morpholin-4-ylmethyl)benzonitrile
SMILESN#Cc1cc(CN2CCOCC2)ccc1Br
InChIInChI=1S/C12H13BrN2O/c13-12-2-1-10(7-11(12)8-14)9-15-3-5-16-6-4-15/h1-2,7H,3-6,9H2
InChIKeyCIFSHVKGUBPAPN-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.15
Rot. Bonds2

About 2-bromo-5-(morpholin-4-ylmethyl)benzonitrile

2-bromo-5-(morpholin-4-ylmethyl)benzonitrile (PubChem CID 131520948) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-bromo-5-(morpholin-4-ylmethyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-5-(morpholin-4-ylmethyl)benzonitrile
PubChem CID131520948
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name2-bromo-5-(morpholin-4-ylmethyl)benzonitrile
SMILESN#Cc1cc(CN2CCOCC2)ccc1Br
InChIInChI=1S/C12H13BrN2O/c13-12-2-1-10(7-11(12)8-14)9-15-3-5-16-6-4-15/h1-2,7H,3-6,9H2
InChIKeyCIFSHVKGUBPAPN-UHFFFAOYSA-N
XLogP2.15
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(morpholin-4-ylmethyl)benzonitrile?
The IUPAC name of 2-bromo-5-(morpholin-4-ylmethyl)benzonitrile (CID 131520948) is 2-bromo-5-(morpholin-4-ylmethyl)benzonitrile.
What is the SMILES notation for 2-bromo-5-(morpholin-4-ylmethyl)benzonitrile?
The canonical SMILES for 2-bromo-5-(morpholin-4-ylmethyl)benzonitrile is N#Cc1cc(CN2CCOCC2)ccc1Br.
What is the InChIKey of 2-bromo-5-(morpholin-4-ylmethyl)benzonitrile?
The InChIKey is CIFSHVKGUBPAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-12-2-1-10(7-11(12)8-14)9-15-3-5-16-6-4-15/h1-2,7H,3-6,9H2.
What are the key properties of 2-bromo-5-(morpholin-4-ylmethyl)benzonitrile?
2-bromo-5-(morpholin-4-ylmethyl)benzonitrile has a molecular weight of 281.15 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(morpholin-4-ylmethyl)benzonitrile is sourced from PubChem (CID 131520948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).