6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one

C13H10ClNO4 — CID 106688887

IUPAC6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(O)c3ccc(Cl)o3)ccc21
InChIInChI=1S/C13H10ClNO4/c1-15-8-3-2-7(6-10(8)19-13(15)17)12(16)9-4-5-11(14)18-9/h2-6,12,16H,1H3
InChIKeyMZYMPLNUQZPBDB-UHFFFAOYSA-N
MW279.68 g/mol
LogP2.46
Rot. Bonds2

About 6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one

6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 106688887) has the molecular formula C13H10ClNO4 and a molecular weight of 279.68 g/mol. Its IUPAC name is 6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID106688887
Molecular FormulaC13H10ClNO4
Molecular Weight279.68 g/mol
Exact Mass279.03
IUPAC Name6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(O)c3ccc(Cl)o3)ccc21
InChIInChI=1S/C13H10ClNO4/c1-15-8-3-2-7(6-10(8)19-13(15)17)12(16)9-4-5-11(14)18-9/h2-6,12,16H,1H3
InChIKeyMZYMPLNUQZPBDB-UHFFFAOYSA-N
XLogP2.46
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[furan-2-yl(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62300199
6-[(2,4-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
CID 42600742
6-[(2,5-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299318
6-[hydroxy-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299846
6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299494
6-[(3-bromothiophen-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
CID 63796801
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717
6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299317
3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one
CID 62298959
6-chloro-3-methyl-1,3-benzoxazol-2-one
CID 843790
6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one
CID 82341274
6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one
CID 82987811

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one (CID 106688887) is 6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(O)c3ccc(Cl)o3)ccc21.
What is the InChIKey of 6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is MZYMPLNUQZPBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO4/c1-15-8-3-2-7(6-10(8)19-13(15)17)12(16)9-4-5-11(14)18-9/h2-6,12,16H,1H3.
What are the key properties of 6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 279.68 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 106688887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).