(2R)-2-[(3aR)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]-2-deuterioacetyl chloride

C12H15ClO — CID 10059005

IUPAC(2R)-2-[(3aR)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]-2-deuterioacetyl chloride
SMILES[2H][C@@H](C(=O)Cl)[C@]12CCCCC1C=CC2=C
InChIInChI=1S/C12H15ClO/c1-9-5-6-10-4-2-3-7-12(9,10)8-11(13)14/h5-6,10H,1-4,7-8H2/t10?,12-/m0/s1/i8D/t8-,10?,12-
InChIKeyFPYIQMJZNSQLGC-VXXMPJEYSA-N
MW211.71 g/mol
LogP3.44
Rot. Bonds2

About (2R)-2-[(3aR)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]-2-deuterioacetyl chloride

(2R)-2-[(3aR)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]-2-deuterioacetyl chloride (PubChem CID 10059005) has the molecular formula C12H15ClO and a molecular weight of 211.71 g/mol. Its IUPAC name is (2R)-2-[(3aR)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]-2-deuterioacetyl chloride.

Molecular Properties

Compound Name(2R)-2-[(3aR)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]-2-deuterioacetyl chloride
PubChem CID10059005
Molecular FormulaC12H15ClO
Molecular Weight211.71 g/mol
Exact Mass211.09
IUPAC Name(2R)-2-[(3aR)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]-2-deuterioacetyl chloride
SMILES[2H][C@@H](C(=O)Cl)[C@]12CCCCC1C=CC2=C
InChIInChI=1S/C12H15ClO/c1-9-5-6-10-4-2-3-7-12(9,10)8-11(13)14/h5-6,10H,1-4,7-8H2/t10?,12-/m0/s1/i8D/t8-,10?,12-
InChIKeyFPYIQMJZNSQLGC-VXXMPJEYSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.71
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3aR)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]-2-deuterioacetyl chloride with MolForge

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Related Compounds

(2-sulfanylidene-1-pyridinyl) 2-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate
CID 10968634
(3-methylidene-2,4,5,6,7,7a-hexahydro-1H-inden-3a-yl)methanol
CID 85431238
pentacyclo[6.6.6.02,7.09,14.015,20]icosane-1,8-dicarbonyl chloride
CID 91740061
bis(1-benzyl-2-chlorocyclohexyl)methanone
CID 141003694
2-methylcyclohexane-1,1-dicarbonyl chloride
CID 87557674
(1R,6S)-bicyclo[4.1.0]heptane-1-carbonyl chloride
CID 98072133
1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone
CID 42646159
1-cyclohexylcyclohexane-1,2-dicarbonyl chloride
CID 87344968
15-(2,2-dichlorocyclohexyl)pentadecanoic acid
CID 54179254
methyl 2-chloro-2-(1-methyl-7-bicyclo[4.1.0]heptanylidene)acetate
CID 71326729
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
3-(2-oxocyclododecyl)propanoyl chloride
CID 54316934

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]-2-deuterioacetyl chloride?
The IUPAC name of (2R)-2-[(3aR)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]-2-deuterioacetyl chloride (CID 10059005) is (2R)-2-[(3aR)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]-2-deuterioacetyl chloride.
What is the SMILES notation for (2R)-2-[(3aR)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]-2-deuterioacetyl chloride?
The canonical SMILES for (2R)-2-[(3aR)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]-2-deuterioacetyl chloride is [2H][C@@H](C(=O)Cl)[C@]12CCCCC1C=CC2=C.
What is the InChIKey of (2R)-2-[(3aR)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]-2-deuterioacetyl chloride?
The InChIKey is FPYIQMJZNSQLGC-VXXMPJEYSA-N. The full InChI is InChI=1S/C12H15ClO/c1-9-5-6-10-4-2-3-7-12(9,10)8-11(13)14/h5-6,10H,1-4,7-8H2/t10?,12-/m0/s1/i8D/t8-,10?,12-.
What are the key properties of (2R)-2-[(3aR)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]-2-deuterioacetyl chloride?
(2R)-2-[(3aR)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]-2-deuterioacetyl chloride has a molecular weight of 211.71 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aR)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]-2-deuterioacetyl chloride is sourced from PubChem (CID 10059005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).