(7R)-7-bromo-2,2,3-trimethylcyclohept-4-en-1-one

C10H15BrO — CID 101146474

IUPAC(7R)-7-bromo-2,2,3-trimethylcyclohept-4-en-1-one
SMILESCC1C=CC[C@@H](Br)C(=O)C1(C)C
InChIInChI=1S/C10H15BrO/c1-7-5-4-6-8(11)9(12)10(7,2)3/h4-5,7-8H,6H2,1-3H3/t7?,8-/m1/s1
InChIKeyKWEGGWMHBRZZCC-BRFYHDHCSA-N
MW231.13 g/mol
LogP2.94
Rot. Bonds

About (7R)-7-bromo-2,2,3-trimethylcyclohept-4-en-1-one

(7R)-7-bromo-2,2,3-trimethylcyclohept-4-en-1-one (PubChem CID 101146474) has the molecular formula C10H15BrO and a molecular weight of 231.13 g/mol. Its IUPAC name is (7R)-7-bromo-2,2,3-trimethylcyclohept-4-en-1-one.

Molecular Properties

Compound Name(7R)-7-bromo-2,2,3-trimethylcyclohept-4-en-1-one
PubChem CID101146474
Molecular FormulaC10H15BrO
Molecular Weight231.13 g/mol
Exact Mass230.03
IUPAC Name(7R)-7-bromo-2,2,3-trimethylcyclohept-4-en-1-one
SMILESCC1C=CC[C@@H](Br)C(=O)C1(C)C
InChIInChI=1S/C10H15BrO/c1-7-5-4-6-8(11)9(12)10(7,2)3/h4-5,7-8H,6H2,1-3H3/t7?,8-/m1/s1
InChIKeyKWEGGWMHBRZZCC-BRFYHDHCSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 52.94
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'}

Analyze (7R)-7-bromo-2,2,3-trimethylcyclohept-4-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS)-2,8,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 101159660
9,9,10-trimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 75168772
7-fluoro-7-methylbicyclo[3.2.0]hept-2-en-6-one
CID 134919860
2,7-dihydroxy-7a-methyl-3,3a,4,7-tetrahydro-2H-inden-1-one
CID 130126784
(4aR,8S,8aS)-2-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15783867
(6R,10S)-10-ethyl-6-methylspiro[4.5]dec-7-en-4-one
CID 131857457
1-(1,2,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
CID 67528892
(1R,2S,6R)-1,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 124525401
4-methylspiro[4.5]dec-2-en-10-one
CID 12923988
1,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 22262967
(1R,2S,3S,4S,7R,8S)-3,6,6-trimethyltetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one
CID 46192244
(3S)-3,4,4-trimethylcyclopentene
CID 145186041

Frequently Asked Questions

What is the IUPAC name of (7R)-7-bromo-2,2,3-trimethylcyclohept-4-en-1-one?
The IUPAC name of (7R)-7-bromo-2,2,3-trimethylcyclohept-4-en-1-one (CID 101146474) is (7R)-7-bromo-2,2,3-trimethylcyclohept-4-en-1-one.
What is the SMILES notation for (7R)-7-bromo-2,2,3-trimethylcyclohept-4-en-1-one?
The canonical SMILES for (7R)-7-bromo-2,2,3-trimethylcyclohept-4-en-1-one is CC1C=CC[C@@H](Br)C(=O)C1(C)C.
What is the InChIKey of (7R)-7-bromo-2,2,3-trimethylcyclohept-4-en-1-one?
The InChIKey is KWEGGWMHBRZZCC-BRFYHDHCSA-N. The full InChI is InChI=1S/C10H15BrO/c1-7-5-4-6-8(11)9(12)10(7,2)3/h4-5,7-8H,6H2,1-3H3/t7?,8-/m1/s1.
What are the key properties of (7R)-7-bromo-2,2,3-trimethylcyclohept-4-en-1-one?
(7R)-7-bromo-2,2,3-trimethylcyclohept-4-en-1-one has a molecular weight of 231.13 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-bromo-2,2,3-trimethylcyclohept-4-en-1-one is sourced from PubChem (CID 101146474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).