6-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one

C15H12BrNO3 — CID 81475814

IUPAC6-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(C(O)c2ccc3[nH]c(=O)oc3c2)cc1Br
InChIInChI=1S/C15H12BrNO3/c1-8-2-3-9(6-11(8)16)14(18)10-4-5-12-13(7-10)20-15(19)17-12/h2-7,14,18H,1H3,(H,17,19)
InChIKeyWOKNLKOIAJBLHK-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.27
Rot. Bonds2

About 6-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one

6-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 81475814) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 6-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
PubChem CID81475814
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name6-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(C(O)c2ccc3[nH]c(=O)oc3c2)cc1Br
InChIInChI=1S/C15H12BrNO3/c1-8-2-3-9(6-11(8)16)14(18)10-4-5-12-13(7-10)20-15(19)17-12/h2-7,14,18H,1H3,(H,17,19)
InChIKeyWOKNLKOIAJBLHK-UHFFFAOYSA-N
XLogP3.27
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
CID 81476085
6-[hydroxy-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61089164
6-[hydroxy-(3-methylfuran-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61089347
6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114996939
6-[hydroxy-(5-methylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61089349
6-[(2-fluoro-3-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 81477930
6-[(2-bromofuran-3-yl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 106855347
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-[(4-ethoxyphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 61087841
6-[(2,6-difluorophenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 61089170
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
6-[bromo-(3,5-dimethylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61096755

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one (CID 81475814) is 6-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one is Cc1ccc(C(O)c2ccc3[nH]c(=O)oc3c2)cc1Br.
What is the InChIKey of 6-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is WOKNLKOIAJBLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-8-2-3-9(6-11(8)16)14(18)10-4-5-12-13(7-10)20-15(19)17-12/h2-7,14,18H,1H3,(H,17,19).
What are the key properties of 6-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one?
6-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 334.17 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 81475814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).