4-[(4-bromo-N-imidazol-1-ylanilino)methyl]benzonitrile

C17H13BrN4 — CID 22718694

IUPAC4-[(4-bromo-N-imidazol-1-ylanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CN(c2ccc(Br)cc2)n2ccnc2)cc1
InChIInChI=1S/C17H13BrN4/c18-16-5-7-17(8-6-16)22(21-10-9-20-13-21)12-15-3-1-14(11-19)2-4-15/h1-10,13H,12H2
InChIKeyGTXRHJCMOAFWBE-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.99
Rot. Bonds4

About 4-[(4-bromo-N-imidazol-1-ylanilino)methyl]benzonitrile

4-[(4-bromo-N-imidazol-1-ylanilino)methyl]benzonitrile (PubChem CID 22718694) has the molecular formula C17H13BrN4 and a molecular weight of 353.22 g/mol. Its IUPAC name is 4-[(4-bromo-N-imidazol-1-ylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-bromo-N-imidazol-1-ylanilino)methyl]benzonitrile
PubChem CID22718694
Molecular FormulaC17H13BrN4
Molecular Weight353.22 g/mol
Exact Mass352.03
IUPAC Name4-[(4-bromo-N-imidazol-1-ylanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CN(c2ccc(Br)cc2)n2ccnc2)cc1
InChIInChI=1S/C17H13BrN4/c18-16-5-7-17(8-6-16)22(21-10-9-20-13-21)12-15-3-1-14(11-19)2-4-15/h1-10,13H,12H2
InChIKeyGTXRHJCMOAFWBE-UHFFFAOYSA-N
XLogP3.99
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-N-imidazol-1-ylanilino)methyl]benzonitrile?
The IUPAC name of 4-[(4-bromo-N-imidazol-1-ylanilino)methyl]benzonitrile (CID 22718694) is 4-[(4-bromo-N-imidazol-1-ylanilino)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-bromo-N-imidazol-1-ylanilino)methyl]benzonitrile?
The canonical SMILES for 4-[(4-bromo-N-imidazol-1-ylanilino)methyl]benzonitrile is N#Cc1ccc(CN(c2ccc(Br)cc2)n2ccnc2)cc1.
What is the InChIKey of 4-[(4-bromo-N-imidazol-1-ylanilino)methyl]benzonitrile?
The InChIKey is GTXRHJCMOAFWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4/c18-16-5-7-17(8-6-16)22(21-10-9-20-13-21)12-15-3-1-14(11-19)2-4-15/h1-10,13H,12H2.
What are the key properties of 4-[(4-bromo-N-imidazol-1-ylanilino)methyl]benzonitrile?
4-[(4-bromo-N-imidazol-1-ylanilino)methyl]benzonitrile has a molecular weight of 353.22 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-N-imidazol-1-ylanilino)methyl]benzonitrile is sourced from PubChem (CID 22718694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).