3-(2-bromomorpholin-4-yl)benzonitrile

C11H11BrN2O — CID 174771255

IUPAC3-(2-bromomorpholin-4-yl)benzonitrile
SMILESN#Cc1cccc(N2CCOC(Br)C2)c1
InChIInChI=1S/C11H11BrN2O/c12-11-8-14(4-5-15-11)10-3-1-2-9(6-10)7-13/h1-3,6,11H,4-5,8H2
InChIKeyKBQGMYXDLQKTPN-UHFFFAOYSA-N
MW267.13 g/mol
LogP2.12
Rot. Bonds1

About 3-(2-bromomorpholin-4-yl)benzonitrile

3-(2-bromomorpholin-4-yl)benzonitrile (PubChem CID 174771255) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is 3-(2-bromomorpholin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-bromomorpholin-4-yl)benzonitrile
PubChem CID174771255
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC Name3-(2-bromomorpholin-4-yl)benzonitrile
SMILESN#Cc1cccc(N2CCOC(Br)C2)c1
InChIInChI=1S/C11H11BrN2O/c12-11-8-14(4-5-15-11)10-3-1-2-9(6-10)7-13/h1-3,6,11H,4-5,8H2
InChIKeyKBQGMYXDLQKTPN-UHFFFAOYSA-N
XLogP2.12
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethylmorpholin-4-yl)benzonitrile
CID 102815399
3-(3-aminopyrrolidin-1-yl)benzonitrile
CID 62068386
3-(3-methylazetidin-1-yl)benzonitrile
CID 79686637
3-[3-(aminomethyl)piperazin-1-yl]benzonitrile
CID 117026895
2-(2-bromomorpholin-4-yl)quinoline-3-carbonitrile
CID 174844551
3-[4,4-dimethyl-3-(methylamino)piperidin-1-yl]benzonitrile
CID 117025381
3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile
CID 102815269
3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 102816688
3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile
CID 117004398
3-(3-oxopyrrolidin-1-yl)benzonitrile
CID 22000239
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile
CID 79686638

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromomorpholin-4-yl)benzonitrile?
The IUPAC name of 3-(2-bromomorpholin-4-yl)benzonitrile (CID 174771255) is 3-(2-bromomorpholin-4-yl)benzonitrile.
What is the SMILES notation for 3-(2-bromomorpholin-4-yl)benzonitrile?
The canonical SMILES for 3-(2-bromomorpholin-4-yl)benzonitrile is N#Cc1cccc(N2CCOC(Br)C2)c1.
What is the InChIKey of 3-(2-bromomorpholin-4-yl)benzonitrile?
The InChIKey is KBQGMYXDLQKTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O/c12-11-8-14(4-5-15-11)10-3-1-2-9(6-10)7-13/h1-3,6,11H,4-5,8H2.
What are the key properties of 3-(2-bromomorpholin-4-yl)benzonitrile?
3-(2-bromomorpholin-4-yl)benzonitrile has a molecular weight of 267.13 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromomorpholin-4-yl)benzonitrile is sourced from PubChem (CID 174771255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).