2-(3,3-dibromo-1-hydroxyprop-2-enyl)cyclohexan-1-one

C9H12Br2O2 — CID 138970625

IUPAC2-(3,3-dibromo-1-hydroxyprop-2-enyl)cyclohexan-1-one
SMILESO=C1CCCCC1C(O)C=C(Br)Br
InChIInChI=1S/C9H12Br2O2/c10-9(11)5-8(13)6-3-1-2-4-7(6)12/h5-6,8,13H,1-4H2
InChIKeySFWANRVQJINNBO-UHFFFAOYSA-N
MW312.00 g/mol
LogP2.74
Rot. Bonds2

About 2-(3,3-dibromo-1-hydroxyprop-2-enyl)cyclohexan-1-one

2-(3,3-dibromo-1-hydroxyprop-2-enyl)cyclohexan-1-one (PubChem CID 138970625) has the molecular formula C9H12Br2O2 and a molecular weight of 312.00 g/mol. Its IUPAC name is 2-(3,3-dibromo-1-hydroxyprop-2-enyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(3,3-dibromo-1-hydroxyprop-2-enyl)cyclohexan-1-one
PubChem CID138970625
Molecular FormulaC9H12Br2O2
Molecular Weight312.00 g/mol
Exact Mass309.92
IUPAC Name2-(3,3-dibromo-1-hydroxyprop-2-enyl)cyclohexan-1-one
SMILESO=C1CCCCC1C(O)C=C(Br)Br
InChIInChI=1S/C9H12Br2O2/c10-9(11)5-8(13)6-3-1-2-4-7(6)12/h5-6,8,13H,1-4H2
InChIKeySFWANRVQJINNBO-UHFFFAOYSA-N
XLogP2.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.00
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dibromo-1-hydroxyprop-2-enyl)cyclohexan-1-one?
The IUPAC name of 2-(3,3-dibromo-1-hydroxyprop-2-enyl)cyclohexan-1-one (CID 138970625) is 2-(3,3-dibromo-1-hydroxyprop-2-enyl)cyclohexan-1-one.
What is the SMILES notation for 2-(3,3-dibromo-1-hydroxyprop-2-enyl)cyclohexan-1-one?
The canonical SMILES for 2-(3,3-dibromo-1-hydroxyprop-2-enyl)cyclohexan-1-one is O=C1CCCCC1C(O)C=C(Br)Br.
What is the InChIKey of 2-(3,3-dibromo-1-hydroxyprop-2-enyl)cyclohexan-1-one?
The InChIKey is SFWANRVQJINNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2O2/c10-9(11)5-8(13)6-3-1-2-4-7(6)12/h5-6,8,13H,1-4H2.
What are the key properties of 2-(3,3-dibromo-1-hydroxyprop-2-enyl)cyclohexan-1-one?
2-(3,3-dibromo-1-hydroxyprop-2-enyl)cyclohexan-1-one has a molecular weight of 312.00 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dibromo-1-hydroxyprop-2-enyl)cyclohexan-1-one is sourced from PubChem (CID 138970625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).