1-chloro-2,2,7-trimethyl-3,5,6,7-tetrahydro-1H-inden-4-one

C12H17ClO — CID 14165009

IUPAC1-chloro-2,2,7-trimethyl-3,5,6,7-tetrahydro-1H-inden-4-one
SMILESCC1CCC(=O)C2=C1C(Cl)C(C)(C)C2
InChIInChI=1S/C12H17ClO/c1-7-4-5-9(14)8-6-12(2,3)11(13)10(7)8/h7,11H,4-6H2,1-3H3
InChIKeyAYDFLPDJHBHMHB-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.32
Rot. Bonds

About 1-chloro-2,2,7-trimethyl-3,5,6,7-tetrahydro-1H-inden-4-one

1-chloro-2,2,7-trimethyl-3,5,6,7-tetrahydro-1H-inden-4-one (PubChem CID 14165009) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is 1-chloro-2,2,7-trimethyl-3,5,6,7-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name1-chloro-2,2,7-trimethyl-3,5,6,7-tetrahydro-1H-inden-4-one
PubChem CID14165009
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name1-chloro-2,2,7-trimethyl-3,5,6,7-tetrahydro-1H-inden-4-one
SMILESCC1CCC(=O)C2=C1C(Cl)C(C)(C)C2
InChIInChI=1S/C12H17ClO/c1-7-4-5-9(14)8-6-12(2,3)11(13)10(7)8/h7,11H,4-6H2,1-3H3
InChIKeyAYDFLPDJHBHMHB-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-2-methylidenecyclopentan-1-one
CID 11789153
(3aS,5S,6R,9bR)-5-hydroxy-3a,6-dimethyl-1,2,4,5,6,7,8,9b-octahydrocyclopenta[a]naphthalene-3,9-dione
CID 100926894
4,4,5-trimethylcyclohexane-1,2-dione
CID 130029950
(3S)-3,4,4,6a-tetramethyl-2,3,3b,5,6,7-hexahydro-1H-cyclopenta[a]pentalene
CID 134831264
2,2,5,9-tetramethyl-1,7,8,9-tetrahydrocyclopenta[8]annulene-3,6-dione
CID 162965014
4-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 12604194
3,6-dimethyl-6-propan-2-yloxan-2-one
CID 140976692
5-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 12612699
8-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one
CID 130028950
(6R)-2,2,6-trimethylcyclohexane-1,4-dione
CID 10176229
2,2,6-trimethylcyclohexane-1,4-dione
CID 30181
CID 153393837
CID 153393837

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,2,7-trimethyl-3,5,6,7-tetrahydro-1H-inden-4-one?
The IUPAC name of 1-chloro-2,2,7-trimethyl-3,5,6,7-tetrahydro-1H-inden-4-one (CID 14165009) is 1-chloro-2,2,7-trimethyl-3,5,6,7-tetrahydro-1H-inden-4-one.
What is the SMILES notation for 1-chloro-2,2,7-trimethyl-3,5,6,7-tetrahydro-1H-inden-4-one?
The canonical SMILES for 1-chloro-2,2,7-trimethyl-3,5,6,7-tetrahydro-1H-inden-4-one is CC1CCC(=O)C2=C1C(Cl)C(C)(C)C2.
What is the InChIKey of 1-chloro-2,2,7-trimethyl-3,5,6,7-tetrahydro-1H-inden-4-one?
The InChIKey is AYDFLPDJHBHMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO/c1-7-4-5-9(14)8-6-12(2,3)11(13)10(7)8/h7,11H,4-6H2,1-3H3.
What are the key properties of 1-chloro-2,2,7-trimethyl-3,5,6,7-tetrahydro-1H-inden-4-one?
1-chloro-2,2,7-trimethyl-3,5,6,7-tetrahydro-1H-inden-4-one has a molecular weight of 212.72 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,2,7-trimethyl-3,5,6,7-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 14165009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).