5-bromospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclobutane]

C11H12BrNO — CID 115097313

IUPAC5-bromospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclobutane]
SMILESBrc1cccc2c1NCC1(CCC1)O2
InChIInChI=1S/C11H12BrNO/c12-8-3-1-4-9-10(8)13-7-11(14-9)5-2-6-11/h1,3-4,13H,2,5-7H2
InChIKeyBWPFXTOMNSYEIO-UHFFFAOYSA-N
MW254.13 g/mol
LogP3.18
Rot. Bonds

About 5-bromospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclobutane]

5-bromospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclobutane] (PubChem CID 115097313) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 5-bromospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclobutane].

Molecular Properties

Compound Name5-bromospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclobutane]
PubChem CID115097313
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name5-bromospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclobutane]
SMILESBrc1cccc2c1NCC1(CCC1)O2
InChIInChI=1S/C11H12BrNO/c12-8-3-1-4-9-10(8)13-7-11(14-9)5-2-6-11/h1,3-4,13H,2,5-7H2
InChIKeyBWPFXTOMNSYEIO-UHFFFAOYSA-N
XLogP3.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclobutane]?
The IUPAC name of 5-bromospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclobutane] (CID 115097313) is 5-bromospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclobutane].
What is the SMILES notation for 5-bromospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclobutane]?
The canonical SMILES for 5-bromospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclobutane] is Brc1cccc2c1NCC1(CCC1)O2.
What is the InChIKey of 5-bromospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclobutane]?
The InChIKey is BWPFXTOMNSYEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c12-8-3-1-4-9-10(8)13-7-11(14-9)5-2-6-11/h1,3-4,13H,2,5-7H2.
What are the key properties of 5-bromospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclobutane]?
5-bromospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclobutane] has a molecular weight of 254.13 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclobutane] is sourced from PubChem (CID 115097313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).