3-bromo-5-(1H-imidazol-2-ylmethylamino)benzonitrile

C11H9BrN4 — CID 102822323

IUPAC3-bromo-5-(1H-imidazol-2-ylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)cc(NCc2ncc[nH]2)c1
InChIInChI=1S/C11H9BrN4/c12-9-3-8(6-13)4-10(5-9)16-7-11-14-1-2-15-11/h1-5,16H,7H2,(H,14,15)
InChIKeyVDCVIDRMWGFNIG-UHFFFAOYSA-N
MW277.12 g/mol
LogP2.66
Rot. Bonds3

About 3-bromo-5-(1H-imidazol-2-ylmethylamino)benzonitrile

3-bromo-5-(1H-imidazol-2-ylmethylamino)benzonitrile (PubChem CID 102822323) has the molecular formula C11H9BrN4 and a molecular weight of 277.12 g/mol. Its IUPAC name is 3-bromo-5-(1H-imidazol-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(1H-imidazol-2-ylmethylamino)benzonitrile
PubChem CID102822323
Molecular FormulaC11H9BrN4
Molecular Weight277.12 g/mol
Exact Mass276.00
IUPAC Name3-bromo-5-(1H-imidazol-2-ylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)cc(NCc2ncc[nH]2)c1
InChIInChI=1S/C11H9BrN4/c12-9-3-8(6-13)4-10(5-9)16-7-11-14-1-2-15-11/h1-5,16H,7H2,(H,14,15)
InChIKeyVDCVIDRMWGFNIG-UHFFFAOYSA-N
XLogP2.66
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1H-imidazol-2-ylmethylamino)benzonitrile?
The IUPAC name of 3-bromo-5-(1H-imidazol-2-ylmethylamino)benzonitrile (CID 102822323) is 3-bromo-5-(1H-imidazol-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(1H-imidazol-2-ylmethylamino)benzonitrile?
The canonical SMILES for 3-bromo-5-(1H-imidazol-2-ylmethylamino)benzonitrile is N#Cc1cc(Br)cc(NCc2ncc[nH]2)c1.
What is the InChIKey of 3-bromo-5-(1H-imidazol-2-ylmethylamino)benzonitrile?
The InChIKey is VDCVIDRMWGFNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4/c12-9-3-8(6-13)4-10(5-9)16-7-11-14-1-2-15-11/h1-5,16H,7H2,(H,14,15).
What are the key properties of 3-bromo-5-(1H-imidazol-2-ylmethylamino)benzonitrile?
3-bromo-5-(1H-imidazol-2-ylmethylamino)benzonitrile has a molecular weight of 277.12 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1H-imidazol-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 102822323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).