4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile

C12H12BrClN2O — CID 107084476

IUPAC4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile
SMILESN#CC1CN(c2ccc(CBr)cc2Cl)CCO1
InChIInChI=1S/C12H12BrClN2O/c13-6-9-1-2-12(11(14)5-9)16-3-4-17-10(7-15)8-16/h1-2,5,10H,3-4,6,8H2
InChIKeyQHBDFSDCXYZLHU-UHFFFAOYSA-N
MW315.60 g/mol
LogP2.96
Rot. Bonds2

About 4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile

4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile (PubChem CID 107084476) has the molecular formula C12H12BrClN2O and a molecular weight of 315.60 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile
PubChem CID107084476
Molecular FormulaC12H12BrClN2O
Molecular Weight315.60 g/mol
Exact Mass313.98
IUPAC Name4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile
SMILESN#CC1CN(c2ccc(CBr)cc2Cl)CCO1
InChIInChI=1S/C12H12BrClN2O/c13-6-9-1-2-12(11(14)5-9)16-3-4-17-10(7-15)8-16/h1-2,5,10H,3-4,6,8H2
InChIKeyQHBDFSDCXYZLHU-UHFFFAOYSA-N
XLogP2.96
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile (CID 107084476) is 4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile is N#CC1CN(c2ccc(CBr)cc2Cl)CCO1.
What is the InChIKey of 4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile?
The InChIKey is QHBDFSDCXYZLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O/c13-6-9-1-2-12(11(14)5-9)16-3-4-17-10(7-15)8-16/h1-2,5,10H,3-4,6,8H2.
What are the key properties of 4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile?
4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile has a molecular weight of 315.60 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile is sourced from PubChem (CID 107084476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).