6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one

C15H13BrClNO3 — CID 106855620

IUPAC6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(Cl)c3ccoc3Br)ccc21
InChIInChI=1S/C15H13BrClNO3/c1-2-6-18-11-4-3-9(8-12(11)21-15(18)19)13(17)10-5-7-20-14(10)16/h3-5,7-8,13H,2,6H2,1H3
InChIKeyGLDZLZJIMQHUBQ-UHFFFAOYSA-N
MW370.63 g/mol
LogP4.69
Rot. Bonds4

About 6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one

6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one (PubChem CID 106855620) has the molecular formula C15H13BrClNO3 and a molecular weight of 370.63 g/mol. Its IUPAC name is 6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one
PubChem CID106855620
Molecular FormulaC15H13BrClNO3
Molecular Weight370.63 g/mol
Exact Mass368.98
IUPAC Name6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(Cl)c3ccoc3Br)ccc21
InChIInChI=1S/C15H13BrClNO3/c1-2-6-18-11-4-3-9(8-12(11)21-15(18)19)13(17)10-5-7-20-14(10)16/h3-5,7-8,13H,2,6H2,1H3
InChIKeyGLDZLZJIMQHUBQ-UHFFFAOYSA-N
XLogP4.69
TPSA48.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.63
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300248
6-[hydroxy-(2-methylfuran-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 62300581
6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 63444227
6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300066
6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one
CID 82758221
6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62299166
6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 62298658
6-[2-methyl-1-(propylamino)propyl]-3-propyl-1,3-benzoxazol-2-one
CID 62300946
6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one
CID 104521568
6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 63444405
6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 79809055
6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 62805478

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one (CID 106855620) is 6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one is CCCn1c(=O)oc2cc(C(Cl)c3ccoc3Br)ccc21.
What is the InChIKey of 6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one?
The InChIKey is GLDZLZJIMQHUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO3/c1-2-6-18-11-4-3-9(8-12(11)21-15(18)19)13(17)10-5-7-20-14(10)16/h3-5,7-8,13H,2,6H2,1H3.
What are the key properties of 6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one?
6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one has a molecular weight of 370.63 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 106855620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).