(2R,3S,11R)-2-bromotricyclo[4.4.1.03,11]undec-1(10)-en-7-one

C11H13BrO — CID 117070512

IUPAC(2R,3S,11R)-2-bromotricyclo[4.4.1.03,11]undec-1(10)-en-7-one
SMILESO=C1CCC=C2[C@@H]3C1CC[C@@H]3[C@H]2Br
InChIInChI=1S/C11H13BrO/c12-11-7-2-1-3-9(13)6-4-5-8(11)10(6)7/h2,6,8,10-11H,1,3-5H2/t6?,8-,10-,11-/m0/s1
InChIKeyMTBNVAZHCRNBKS-XONOUVCCSA-N
MW241.13 g/mol
LogP2.70
Rot. Bonds

About (2R,3S,11R)-2-bromotricyclo[4.4.1.03,11]undec-1(10)-en-7-one

(2R,3S,11R)-2-bromotricyclo[4.4.1.03,11]undec-1(10)-en-7-one (PubChem CID 117070512) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is (2R,3S,11R)-2-bromotricyclo[4.4.1.03,11]undec-1(10)-en-7-one.

Molecular Properties

Compound Name(2R,3S,11R)-2-bromotricyclo[4.4.1.03,11]undec-1(10)-en-7-one
PubChem CID117070512
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name(2R,3S,11R)-2-bromotricyclo[4.4.1.03,11]undec-1(10)-en-7-one
SMILESO=C1CCC=C2[C@@H]3C1CC[C@@H]3[C@H]2Br
InChIInChI=1S/C11H13BrO/c12-11-7-2-1-3-9(13)6-4-5-8(11)10(6)7/h2,6,8,10-11H,1,3-5H2/t6?,8-,10-,11-/m0/s1
InChIKeyMTBNVAZHCRNBKS-XONOUVCCSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,11R)-2-bromotricyclo[4.4.1.03,11]undec-1(10)-en-7-one?
The IUPAC name of (2R,3S,11R)-2-bromotricyclo[4.4.1.03,11]undec-1(10)-en-7-one (CID 117070512) is (2R,3S,11R)-2-bromotricyclo[4.4.1.03,11]undec-1(10)-en-7-one.
What is the SMILES notation for (2R,3S,11R)-2-bromotricyclo[4.4.1.03,11]undec-1(10)-en-7-one?
The canonical SMILES for (2R,3S,11R)-2-bromotricyclo[4.4.1.03,11]undec-1(10)-en-7-one is O=C1CCC=C2[C@@H]3C1CC[C@@H]3[C@H]2Br.
What is the InChIKey of (2R,3S,11R)-2-bromotricyclo[4.4.1.03,11]undec-1(10)-en-7-one?
The InChIKey is MTBNVAZHCRNBKS-XONOUVCCSA-N. The full InChI is InChI=1S/C11H13BrO/c12-11-7-2-1-3-9(13)6-4-5-8(11)10(6)7/h2,6,8,10-11H,1,3-5H2/t6?,8-,10-,11-/m0/s1.
What are the key properties of (2R,3S,11R)-2-bromotricyclo[4.4.1.03,11]undec-1(10)-en-7-one?
(2R,3S,11R)-2-bromotricyclo[4.4.1.03,11]undec-1(10)-en-7-one has a molecular weight of 241.13 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,11R)-2-bromotricyclo[4.4.1.03,11]undec-1(10)-en-7-one is sourced from PubChem (CID 117070512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).