2-[(4-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol

C14H16BrNO2 — CID 115065951

IUPAC2-[(4-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol
SMILESOC1CCC2OC(Cc3ccc(Br)cc3)=NC2C1
InChIInChI=1S/C14H16BrNO2/c15-10-3-1-9(2-4-10)7-14-16-12-8-11(17)5-6-13(12)18-14/h1-4,11-13,17H,5-8H2
InChIKeyJPXAWFSQAMKRIL-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.70
Rot. Bonds2

About 2-[(4-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol

2-[(4-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol (PubChem CID 115065951) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol
PubChem CID115065951
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name2-[(4-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol
SMILESOC1CCC2OC(Cc3ccc(Br)cc3)=NC2C1
InChIInChI=1S/C14H16BrNO2/c15-10-3-1-9(2-4-10)7-14-16-12-8-11(17)5-6-13(12)18-14/h1-4,11-13,17H,5-8H2
InChIKeyJPXAWFSQAMKRIL-UHFFFAOYSA-N
XLogP2.70
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol?
The IUPAC name of 2-[(4-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol (CID 115065951) is 2-[(4-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol is OC1CCC2OC(Cc3ccc(Br)cc3)=NC2C1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol?
The InChIKey is JPXAWFSQAMKRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c15-10-3-1-9(2-4-10)7-14-16-12-8-11(17)5-6-13(12)18-14/h1-4,11-13,17H,5-8H2.
What are the key properties of 2-[(4-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol?
2-[(4-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol has a molecular weight of 310.19 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol is sourced from PubChem (CID 115065951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).