(2-bromocyclohexen-1-yl)methyl acetate

C9H13BrO2 — CID 10966397

IUPAC(2-bromocyclohexen-1-yl)methyl acetate
SMILESCC(=O)OCC1=C(Br)CCCC1
InChIInChI=1S/C9H13BrO2/c1-7(11)12-6-8-4-2-3-5-9(8)10/h2-6H2,1H3
InChIKeyHAWOQCCUDARHAV-UHFFFAOYSA-N
MW233.10 g/mol
LogP2.77
Rot. Bonds2

About (2-bromocyclohexen-1-yl)methyl acetate

(2-bromocyclohexen-1-yl)methyl acetate (PubChem CID 10966397) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is (2-bromocyclohexen-1-yl)methyl acetate.

Molecular Properties

Compound Name(2-bromocyclohexen-1-yl)methyl acetate
PubChem CID10966397
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name(2-bromocyclohexen-1-yl)methyl acetate
SMILESCC(=O)OCC1=C(Br)CCCC1
InChIInChI=1S/C9H13BrO2/c1-7(11)12-6-8-4-2-3-5-9(8)10/h2-6H2,1H3
InChIKeyHAWOQCCUDARHAV-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

Ethyl 2-bromocyclohexen-1-carboxylate
CID 18357943
4-bromo-3-butyl-2H-furan-5-one
CID 15530807
4-bromo-3-octyl-2H-furan-5-one
CID 15530805
Bromozinc(1+);cyclohexen-1-ylmethyl acetate
CID 10063294
[Bromo(cyclohexen-1-yl)methyl] acetate
CID 10399070
[(1R)-2-bromo-3-methylcyclopent-2-en-1-yl] acetate
CID 10943961
Bromozinc(1+);cyclohexen-1-ylmethyl acetate
CID 15966306
1-Bromo-2-(methoxymethyl)cyclohexene
CID 86101241

Frequently Asked Questions

What is the IUPAC name of (2-bromocyclohexen-1-yl)methyl acetate?
The IUPAC name of (2-bromocyclohexen-1-yl)methyl acetate (CID 10966397) is (2-bromocyclohexen-1-yl)methyl acetate.
What is the SMILES notation for (2-bromocyclohexen-1-yl)methyl acetate?
The canonical SMILES for (2-bromocyclohexen-1-yl)methyl acetate is CC(=O)OCC1=C(Br)CCCC1.
What is the InChIKey of (2-bromocyclohexen-1-yl)methyl acetate?
The InChIKey is HAWOQCCUDARHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-7(11)12-6-8-4-2-3-5-9(8)10/h2-6H2,1H3.
What are the key properties of (2-bromocyclohexen-1-yl)methyl acetate?
(2-bromocyclohexen-1-yl)methyl acetate has a molecular weight of 233.10 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromocyclohexen-1-yl)methyl acetate is sourced from PubChem (CID 10966397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).