3-bromo-5-(morpholin-4-ylamino)benzonitrile

C11H12BrN3O — CID 102817115

IUPAC3-bromo-5-(morpholin-4-ylamino)benzonitrile
SMILESN#Cc1cc(Br)cc(NN2CCOCC2)c1
InChIInChI=1S/C11H12BrN3O/c12-10-5-9(8-13)6-11(7-10)14-15-1-3-16-4-2-15/h5-7,14H,1-4H2
InChIKeyULGAWOOGQQJZEA-UHFFFAOYSA-N
MW282.14 g/mol
LogP1.98
Rot. Bonds2

About 3-bromo-5-(morpholin-4-ylamino)benzonitrile

3-bromo-5-(morpholin-4-ylamino)benzonitrile (PubChem CID 102817115) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-bromo-5-(morpholin-4-ylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(morpholin-4-ylamino)benzonitrile
PubChem CID102817115
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name3-bromo-5-(morpholin-4-ylamino)benzonitrile
SMILESN#Cc1cc(Br)cc(NN2CCOCC2)c1
InChIInChI=1S/C11H12BrN3O/c12-10-5-9(8-13)6-11(7-10)14-15-1-3-16-4-2-15/h5-7,14H,1-4H2
InChIKeyULGAWOOGQQJZEA-UHFFFAOYSA-N
XLogP1.98
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(morpholin-4-ylamino)benzonitrile?
The IUPAC name of 3-bromo-5-(morpholin-4-ylamino)benzonitrile (CID 102817115) is 3-bromo-5-(morpholin-4-ylamino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(morpholin-4-ylamino)benzonitrile?
The canonical SMILES for 3-bromo-5-(morpholin-4-ylamino)benzonitrile is N#Cc1cc(Br)cc(NN2CCOCC2)c1.
What is the InChIKey of 3-bromo-5-(morpholin-4-ylamino)benzonitrile?
The InChIKey is ULGAWOOGQQJZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c12-10-5-9(8-13)6-11(7-10)14-15-1-3-16-4-2-15/h5-7,14H,1-4H2.
What are the key properties of 3-bromo-5-(morpholin-4-ylamino)benzonitrile?
3-bromo-5-(morpholin-4-ylamino)benzonitrile has a molecular weight of 282.14 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(morpholin-4-ylamino)benzonitrile is sourced from PubChem (CID 102817115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).