6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one

C15H16BrNO2 — CID 112745106

IUPAC6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Br)C(C3CC3)C3CC3)cc2o1
InChIInChI=1S/C15H16BrNO2/c16-14(13(8-1-2-8)9-3-4-9)10-5-6-11-12(7-10)19-15(18)17-11/h5-9,13-14H,1-4H2,(H,17,18)
InChIKeyFGPJMSZOQQMQBB-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.99
Rot. Bonds4

About 6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one

6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one (PubChem CID 112745106) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one
PubChem CID112745106
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Br)C(C3CC3)C3CC3)cc2o1
InChIInChI=1S/C15H16BrNO2/c16-14(13(8-1-2-8)9-3-4-9)10-5-6-11-12(7-10)19-15(18)17-11/h5-9,13-14H,1-4H2,(H,17,18)
InChIKeyFGPJMSZOQQMQBB-UHFFFAOYSA-N
XLogP3.99
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-[bromo-(3,5-dimethylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61096755
6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116941983
6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 62905471
6-(1-bromo-3-cyclohexylpropyl)-3H-1,3-benzoxazol-2-one
CID 63441549
6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098364
6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114021640
6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 79206387
6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098959
6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61270850
6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 63015275
6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61097763

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one (CID 112745106) is 6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C(Br)C(C3CC3)C3CC3)cc2o1.
What is the InChIKey of 6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is FGPJMSZOQQMQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c16-14(13(8-1-2-8)9-3-4-9)10-5-6-11-12(7-10)19-15(18)17-11/h5-9,13-14H,1-4H2,(H,17,18).
What are the key properties of 6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one?
6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 322.20 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 112745106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).