3-bromo-5-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile

C19H14BrN3O — CID 58076811

IUPAC3-bromo-5-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile
SMILESN#Cc1cc(Br)cc(C2CCc3nc(-c4ccccn4)oc3C2)c1
InChIInChI=1S/C19H14BrN3O/c20-15-8-12(11-21)7-14(9-15)13-4-5-16-18(10-13)24-19(23-16)17-3-1-2-6-22-17/h1-3,6-9,13H,4-5,10H2
InChIKeyIDMXYRSSBGGVLX-UHFFFAOYSA-N
MW380.25 g/mol
LogP4.64
Rot. Bonds2

About 3-bromo-5-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile

3-bromo-5-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile (PubChem CID 58076811) has the molecular formula C19H14BrN3O and a molecular weight of 380.25 g/mol. Its IUPAC name is 3-bromo-5-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile
PubChem CID58076811
Molecular FormulaC19H14BrN3O
Molecular Weight380.25 g/mol
Exact Mass379.03
IUPAC Name3-bromo-5-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile
SMILESN#Cc1cc(Br)cc(C2CCc3nc(-c4ccccn4)oc3C2)c1
InChIInChI=1S/C19H14BrN3O/c20-15-8-12(11-21)7-14(9-15)13-4-5-16-18(10-13)24-19(23-16)17-3-1-2-6-22-17/h1-3,6-9,13H,4-5,10H2
InChIKeyIDMXYRSSBGGVLX-UHFFFAOYSA-N
XLogP4.64
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-bromo-5-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile?
The IUPAC name of 3-bromo-5-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile (CID 58076811) is 3-bromo-5-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile.
What is the SMILES notation for 3-bromo-5-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile?
The canonical SMILES for 3-bromo-5-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile is N#Cc1cc(Br)cc(C2CCc3nc(-c4ccccn4)oc3C2)c1.
What is the InChIKey of 3-bromo-5-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile?
The InChIKey is IDMXYRSSBGGVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O/c20-15-8-12(11-21)7-14(9-15)13-4-5-16-18(10-13)24-19(23-16)17-3-1-2-6-22-17/h1-3,6-9,13H,4-5,10H2.
What are the key properties of 3-bromo-5-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile?
3-bromo-5-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile has a molecular weight of 380.25 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)benzonitrile is sourced from PubChem (CID 58076811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).