6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one

C16H20BrNO2 — CID 63444405

IUPAC6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(Br)C3CCCC3)ccc21
InChIInChI=1S/C16H20BrNO2/c1-2-9-18-13-8-7-12(10-14(13)20-16(18)19)15(17)11-5-3-4-6-11/h7-8,10-11,15H,2-6,9H2,1H3
InChIKeyWAYVOLYMNKPYIW-UHFFFAOYSA-N
MW338.25 g/mol
LogP4.63
Rot. Bonds4

About 6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one

6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one (PubChem CID 63444405) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one
PubChem CID63444405
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(Br)C3CCCC3)ccc21
InChIInChI=1S/C16H20BrNO2/c1-2-9-18-13-8-7-12(10-14(13)20-16(18)19)15(17)11-5-3-4-6-11/h7-8,10-11,15H,2-6,9H2,1H3
InChIKeyWAYVOLYMNKPYIW-UHFFFAOYSA-N
XLogP4.63
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 65020555
6-(2-cyclopentyl-1-hydroxyethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299898
6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300248
6-[amino(oxan-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 63013467
6-[2-cyclopropyl-1-(methylamino)ethyl]-3-propyl-1,3-benzoxazol-2-one
CID 62298654
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-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 114826967
6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one
CID 65157944
6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one
CID 104521568
6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 63444227
6-[amino-(5-methyloxolan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 81331275

Frequently Asked Questions

What is the IUPAC name of 6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one (CID 63444405) is 6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one is CCCn1c(=O)oc2cc(C(Br)C3CCCC3)ccc21.
What is the InChIKey of 6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one?
The InChIKey is WAYVOLYMNKPYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-2-9-18-13-8-7-12(10-14(13)20-16(18)19)15(17)11-5-3-4-6-11/h7-8,10-11,15H,2-6,9H2,1H3.
What are the key properties of 6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one?
6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one has a molecular weight of 338.25 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 63444405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).