1,4-dichloro-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one

C13H14Cl2O — CID 63513699

IUPAC1,4-dichloro-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
SMILESCC1(C)CCc2c(Cl)ccc(Cl)c2C(=O)C1
InChIInChI=1S/C13H14Cl2O/c1-13(2)6-5-8-9(14)3-4-10(15)12(8)11(16)7-13/h3-4H,5-7H2,1-2H3
InChIKeyAVFVHTACWYJKTN-UHFFFAOYSA-N
MW257.16 g/mol
LogP4.54
Rot. Bonds

About 1,4-dichloro-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one

1,4-dichloro-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one (PubChem CID 63513699) has the molecular formula C13H14Cl2O and a molecular weight of 257.16 g/mol. Its IUPAC name is 1,4-dichloro-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one.

Molecular Properties

Compound Name1,4-dichloro-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
PubChem CID63513699
Molecular FormulaC13H14Cl2O
Molecular Weight257.16 g/mol
Exact Mass256.04
IUPAC Name1,4-dichloro-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
SMILESCC1(C)CCc2c(Cl)ccc(Cl)c2C(=O)C1
InChIInChI=1S/C13H14Cl2O/c1-13(2)6-5-8-9(14)3-4-10(15)12(8)11(16)7-13/h3-4H,5-7H2,1-2H3
InChIKeyAVFVHTACWYJKTN-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one?
The IUPAC name of 1,4-dichloro-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one (CID 63513699) is 1,4-dichloro-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one.
What is the SMILES notation for 1,4-dichloro-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one?
The canonical SMILES for 1,4-dichloro-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one is CC1(C)CCc2c(Cl)ccc(Cl)c2C(=O)C1.
What is the InChIKey of 1,4-dichloro-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one?
The InChIKey is AVFVHTACWYJKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O/c1-13(2)6-5-8-9(14)3-4-10(15)12(8)11(16)7-13/h3-4H,5-7H2,1-2H3.
What are the key properties of 1,4-dichloro-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one?
1,4-dichloro-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one has a molecular weight of 257.16 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one is sourced from PubChem (CID 63513699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).