3-bromo-5-(3-ethoxyanilino)benzonitrile

C15H13BrN2O — CID 102815781

IUPAC3-bromo-5-(3-ethoxyanilino)benzonitrile
SMILESCCOc1cccc(Nc2cc(Br)cc(C#N)c2)c1
InChIInChI=1S/C15H13BrN2O/c1-2-19-15-5-3-4-13(9-15)18-14-7-11(10-17)6-12(16)8-14/h3-9,18H,2H2,1H3
InChIKeyDIAOCWBWIZFAMI-UHFFFAOYSA-N
MW317.19 g/mol
LogP4.46
Rot. Bonds4

About 3-bromo-5-(3-ethoxyanilino)benzonitrile

3-bromo-5-(3-ethoxyanilino)benzonitrile (PubChem CID 102815781) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 3-bromo-5-(3-ethoxyanilino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(3-ethoxyanilino)benzonitrile
PubChem CID102815781
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name3-bromo-5-(3-ethoxyanilino)benzonitrile
SMILESCCOc1cccc(Nc2cc(Br)cc(C#N)c2)c1
InChIInChI=1S/C15H13BrN2O/c1-2-19-15-5-3-4-13(9-15)18-14-7-11(10-17)6-12(16)8-14/h3-9,18H,2H2,1H3
InChIKeyDIAOCWBWIZFAMI-UHFFFAOYSA-N
XLogP4.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-ethoxyanilino)benzonitrile?
The IUPAC name of 3-bromo-5-(3-ethoxyanilino)benzonitrile (CID 102815781) is 3-bromo-5-(3-ethoxyanilino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(3-ethoxyanilino)benzonitrile?
The canonical SMILES for 3-bromo-5-(3-ethoxyanilino)benzonitrile is CCOc1cccc(Nc2cc(Br)cc(C#N)c2)c1.
What is the InChIKey of 3-bromo-5-(3-ethoxyanilino)benzonitrile?
The InChIKey is DIAOCWBWIZFAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c1-2-19-15-5-3-4-13(9-15)18-14-7-11(10-17)6-12(16)8-14/h3-9,18H,2H2,1H3.
What are the key properties of 3-bromo-5-(3-ethoxyanilino)benzonitrile?
3-bromo-5-(3-ethoxyanilino)benzonitrile has a molecular weight of 317.19 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-ethoxyanilino)benzonitrile is sourced from PubChem (CID 102815781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).