6-bromo-2-cyclopropyl-7-methoxy-5-methyl-1,3-benzoxazole-4-carbonitrile

C13H11BrN2O2 — CID 68584745

IUPAC6-bromo-2-cyclopropyl-7-methoxy-5-methyl-1,3-benzoxazole-4-carbonitrile
SMILESCOc1c(Br)c(C)c(C#N)c2nc(C3CC3)oc12
InChIInChI=1S/C13H11BrN2O2/c1-6-8(5-15)10-12(11(17-2)9(6)14)18-13(16-10)7-3-4-7/h7H,3-4H2,1-2H3
InChIKeyCCJQJGBXVYYQSU-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.66
Rot. Bonds2

About 6-bromo-2-cyclopropyl-7-methoxy-5-methyl-1,3-benzoxazole-4-carbonitrile

6-bromo-2-cyclopropyl-7-methoxy-5-methyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 68584745) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 6-bromo-2-cyclopropyl-7-methoxy-5-methyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name6-bromo-2-cyclopropyl-7-methoxy-5-methyl-1,3-benzoxazole-4-carbonitrile
PubChem CID68584745
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name6-bromo-2-cyclopropyl-7-methoxy-5-methyl-1,3-benzoxazole-4-carbonitrile
SMILESCOc1c(Br)c(C)c(C#N)c2nc(C3CC3)oc12
InChIInChI=1S/C13H11BrN2O2/c1-6-8(5-15)10-12(11(17-2)9(6)14)18-13(16-10)7-3-4-7/h7H,3-4H2,1-2H3
InChIKeyCCJQJGBXVYYQSU-UHFFFAOYSA-N
XLogP3.66
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclopropyl-7-methoxy-5-methyl-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 6-bromo-2-cyclopropyl-7-methoxy-5-methyl-1,3-benzoxazole-4-carbonitrile (CID 68584745) is 6-bromo-2-cyclopropyl-7-methoxy-5-methyl-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 6-bromo-2-cyclopropyl-7-methoxy-5-methyl-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 6-bromo-2-cyclopropyl-7-methoxy-5-methyl-1,3-benzoxazole-4-carbonitrile is COc1c(Br)c(C)c(C#N)c2nc(C3CC3)oc12.
What is the InChIKey of 6-bromo-2-cyclopropyl-7-methoxy-5-methyl-1,3-benzoxazole-4-carbonitrile?
The InChIKey is CCJQJGBXVYYQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-6-8(5-15)10-12(11(17-2)9(6)14)18-13(16-10)7-3-4-7/h7H,3-4H2,1-2H3.
What are the key properties of 6-bromo-2-cyclopropyl-7-methoxy-5-methyl-1,3-benzoxazole-4-carbonitrile?
6-bromo-2-cyclopropyl-7-methoxy-5-methyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 307.15 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclopropyl-7-methoxy-5-methyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 68584745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).