1-chloro-3,4,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one

C15H19ClO — CID 115484967

IUPAC1-chloro-3,4,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
SMILESCc1cc(Cl)c2c(c1C)C(=O)CC(C)(C)CC2
InChIInChI=1S/C15H19ClO/c1-9-7-12(16)11-5-6-15(3,4)8-13(17)14(11)10(9)2/h7H,5-6,8H2,1-4H3
InChIKeySFKYUNBDTNBEDU-UHFFFAOYSA-N
MW250.77 g/mol
LogP4.50
Rot. Bonds

About 1-chloro-3,4,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one

1-chloro-3,4,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one (PubChem CID 115484967) has the molecular formula C15H19ClO and a molecular weight of 250.77 g/mol. Its IUPAC name is 1-chloro-3,4,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one.

Molecular Properties

Compound Name1-chloro-3,4,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
PubChem CID115484967
Molecular FormulaC15H19ClO
Molecular Weight250.77 g/mol
Exact Mass250.11
IUPAC Name1-chloro-3,4,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
SMILESCc1cc(Cl)c2c(c1C)C(=O)CC(C)(C)CC2
InChIInChI=1S/C15H19ClO/c1-9-7-12(16)11-5-6-15(3,4)8-13(17)14(11)10(9)2/h7H,5-6,8H2,1-4H3
InChIKeySFKYUNBDTNBEDU-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,4-dichloro-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 63513699
10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-one
CID 62932989
2,3,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 115483109
2-chloro-3,7,7-trimethylcyclooct-2-en-1-one
CID 72732904
1-chloro-3-fluoro-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 81050835
3,3,8-trimethyl-2,4-dihydro-1H-naphthalene
CID 59978113
2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 62934537
1-chloro-3-fluoro-N,4,7,7-tetramethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 81051231
3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 13096425
2-bromo-3,7,7-trimethylcyclooct-2-en-1-one
CID 131870973
2,2,5,6,7-pentamethyl-3,4-dihydrochromene
CID 58669353
N-(3-chloro-4-methylphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
CID 43018595

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,4,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one?
The IUPAC name of 1-chloro-3,4,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one (CID 115484967) is 1-chloro-3,4,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one.
What is the SMILES notation for 1-chloro-3,4,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one?
The canonical SMILES for 1-chloro-3,4,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one is Cc1cc(Cl)c2c(c1C)C(=O)CC(C)(C)CC2.
What is the InChIKey of 1-chloro-3,4,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one?
The InChIKey is SFKYUNBDTNBEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO/c1-9-7-12(16)11-5-6-15(3,4)8-13(17)14(11)10(9)2/h7H,5-6,8H2,1-4H3.
What are the key properties of 1-chloro-3,4,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one?
1-chloro-3,4,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one has a molecular weight of 250.77 g/mol, XLogP of 4.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,4,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one is sourced from PubChem (CID 115484967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).