6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one

C12H14O — CID 11105878

IUPAC6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILES[2H]C1(C)CCCc2ccccc2C1=O
InChIInChI=1S/C12H14O/c1-9-5-4-7-10-6-2-3-8-11(10)12(9)13/h2-3,6,8-9H,4-5,7H2,1H3/i9D
InChIKeyFBMYTQHNCMKFBC-QOWOAITPSA-N
MW175.25 g/mol
LogP2.84
Rot. Bonds

About 6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one

6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one (PubChem CID 11105878) has the molecular formula C12H14O and a molecular weight of 175.25 g/mol. Its IUPAC name is 6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one.

Molecular Properties

Compound Name6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one
PubChem CID11105878
Molecular FormulaC12H14O
Molecular Weight175.25 g/mol
Exact Mass175.11
IUPAC Name6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILES[2H]C1(C)CCCc2ccccc2C1=O
InChIInChI=1S/C12H14O/c1-9-5-4-7-10-6-2-3-8-11(10)12(9)13/h2-3,6,8-9H,4-5,7H2,1H3/i9D
InChIKeyFBMYTQHNCMKFBC-QOWOAITPSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-(2-cyclopropylethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 79429311
6-(2-hydroxycyclopentyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 79428260
6-(2-methylidenebutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 66047163
6-(3-phenylprop-2-ynyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 62339021
2-(propan-2-ylamino)-3,4-dihydro-2H-naphthalen-1-one
CID 84620035
(3R,8S)-tricyclo[9.4.0.03,8]pentadeca-1(15),11,13-trien-2-one
CID 169445455
8-methyl-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene
CID 123348757
(2S)-2-methyl-2,3-dihydroinden-1-one
CID 6994407
2-benzyl-2-deuterio-3,4-dihydronaphthalen-1-one
CID 11107385
(2R)-1-oxo-3,4-dihydro-2H-naphthalene-2-carbaldehyde
CID 98051177
2-(2-methylpropylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one
CID 118198306
2-[(1S)-1-hydroxyethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 100977502

Frequently Asked Questions

What is the IUPAC name of 6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one?
The IUPAC name of 6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one (CID 11105878) is 6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one.
What is the SMILES notation for 6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one?
The canonical SMILES for 6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one is [2H]C1(C)CCCc2ccccc2C1=O.
What is the InChIKey of 6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one?
The InChIKey is FBMYTQHNCMKFBC-QOWOAITPSA-N. The full InChI is InChI=1S/C12H14O/c1-9-5-4-7-10-6-2-3-8-11(10)12(9)13/h2-3,6,8-9H,4-5,7H2,1H3/i9D.
What are the key properties of 6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one?
6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one has a molecular weight of 175.25 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one is sourced from PubChem (CID 11105878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).