[(1R)-3-bromocyclohept-2-en-1-yl] acetate

C9H13BrO2 — CID 11333750

IUPAC[(1R)-3-bromocyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(Br)CCCC1
InChIInChI=1S/C9H13BrO2/c1-7(11)12-9-5-3-2-4-8(10)6-9/h6,9H,2-5H2,1H3/t9-/m1/s1
InChIKeyXWTGDSQSSODBIP-SECBINFHSA-N
MW233.10 g/mol
LogP2.77
Rot. Bonds1

About [(1R)-3-bromocyclohept-2-en-1-yl] acetate

[(1R)-3-bromocyclohept-2-en-1-yl] acetate (PubChem CID 11333750) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is [(1R)-3-bromocyclohept-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R)-3-bromocyclohept-2-en-1-yl] acetate
PubChem CID11333750
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name[(1R)-3-bromocyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(Br)CCCC1
InChIInChI=1S/C9H13BrO2/c1-7(11)12-9-5-3-2-4-8(10)6-9/h6,9H,2-5H2,1H3/t9-/m1/s1
InChIKeyXWTGDSQSSODBIP-SECBINFHSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-bromocyclohept-2-en-1-yl] acetate?
The IUPAC name of [(1R)-3-bromocyclohept-2-en-1-yl] acetate (CID 11333750) is [(1R)-3-bromocyclohept-2-en-1-yl] acetate.
What is the SMILES notation for [(1R)-3-bromocyclohept-2-en-1-yl] acetate?
The canonical SMILES for [(1R)-3-bromocyclohept-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C(Br)CCCC1.
What is the InChIKey of [(1R)-3-bromocyclohept-2-en-1-yl] acetate?
The InChIKey is XWTGDSQSSODBIP-SECBINFHSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-7(11)12-9-5-3-2-4-8(10)6-9/h6,9H,2-5H2,1H3/t9-/m1/s1.
What are the key properties of [(1R)-3-bromocyclohept-2-en-1-yl] acetate?
[(1R)-3-bromocyclohept-2-en-1-yl] acetate has a molecular weight of 233.10 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-bromocyclohept-2-en-1-yl] acetate is sourced from PubChem (CID 11333750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).