6-bromo-2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-1,3-benzoxazole

C14H12BrNO — CID 158670940

IUPAC6-bromo-2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-1,3-benzoxazole
SMILESCC1=C(C)CC(c2nc3ccc(Br)cc3o2)=C1
InChIInChI=1S/C14H12BrNO/c1-8-5-10(6-9(8)2)14-16-12-4-3-11(15)7-13(12)17-14/h3-5,7H,6H2,1-2H3
InChIKeyIDYCCGWDNHTALA-UHFFFAOYSA-N
MW290.16 g/mol
LogP4.71
Rot. Bonds1

About 6-bromo-2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-1,3-benzoxazole

6-bromo-2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-1,3-benzoxazole (PubChem CID 158670940) has the molecular formula C14H12BrNO and a molecular weight of 290.16 g/mol. Its IUPAC name is 6-bromo-2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-bromo-2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-1,3-benzoxazole
PubChem CID158670940
Molecular FormulaC14H12BrNO
Molecular Weight290.16 g/mol
Exact Mass289.01
IUPAC Name6-bromo-2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-1,3-benzoxazole
SMILESCC1=C(C)CC(c2nc3ccc(Br)cc3o2)=C1
InChIInChI=1S/C14H12BrNO/c1-8-5-10(6-9(8)2)14-16-12-4-3-11(15)7-13(12)17-14/h3-5,7H,6H2,1-2H3
InChIKeyIDYCCGWDNHTALA-UHFFFAOYSA-N
XLogP4.71
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-1,3-benzoxazole?
The IUPAC name of 6-bromo-2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-1,3-benzoxazole (CID 158670940) is 6-bromo-2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-bromo-2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-1,3-benzoxazole?
The canonical SMILES for 6-bromo-2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-1,3-benzoxazole is CC1=C(C)CC(c2nc3ccc(Br)cc3o2)=C1.
What is the InChIKey of 6-bromo-2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-1,3-benzoxazole?
The InChIKey is IDYCCGWDNHTALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO/c1-8-5-10(6-9(8)2)14-16-12-4-3-11(15)7-13(12)17-14/h3-5,7H,6H2,1-2H3.
What are the key properties of 6-bromo-2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-1,3-benzoxazole?
6-bromo-2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-1,3-benzoxazole has a molecular weight of 290.16 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 158670940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).