3-chloro-5,6-diethyl-8,9-dihydrobenzo[7]annulen-7-one

C15H17ClO — CID 162419082

IUPAC3-chloro-5,6-diethyl-8,9-dihydrobenzo[7]annulen-7-one
SMILESCCC1=C(CC)c2cc(Cl)ccc2CCC1=O
InChIInChI=1S/C15H17ClO/c1-3-12-13(4-2)15(17)8-6-10-5-7-11(16)9-14(10)12/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyNIIWLMDLRYUPBU-UHFFFAOYSA-N
MW248.75 g/mol
LogP4.43
Rot. Bonds2

About 3-chloro-5,6-diethyl-8,9-dihydrobenzo[7]annulen-7-one

3-chloro-5,6-diethyl-8,9-dihydrobenzo[7]annulen-7-one (PubChem CID 162419082) has the molecular formula C15H17ClO and a molecular weight of 248.75 g/mol. Its IUPAC name is 3-chloro-5,6-diethyl-8,9-dihydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name3-chloro-5,6-diethyl-8,9-dihydrobenzo[7]annulen-7-one
PubChem CID162419082
Molecular FormulaC15H17ClO
Molecular Weight248.75 g/mol
Exact Mass248.10
IUPAC Name3-chloro-5,6-diethyl-8,9-dihydrobenzo[7]annulen-7-one
SMILESCCC1=C(CC)c2cc(Cl)ccc2CCC1=O
InChIInChI=1S/C15H17ClO/c1-3-12-13(4-2)15(17)8-6-10-5-7-11(16)9-14(10)12/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyNIIWLMDLRYUPBU-UHFFFAOYSA-N
XLogP4.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,6-diethyl-8,9-dihydrobenzo[7]annulen-7-one?
The IUPAC name of 3-chloro-5,6-diethyl-8,9-dihydrobenzo[7]annulen-7-one (CID 162419082) is 3-chloro-5,6-diethyl-8,9-dihydrobenzo[7]annulen-7-one.
What is the SMILES notation for 3-chloro-5,6-diethyl-8,9-dihydrobenzo[7]annulen-7-one?
The canonical SMILES for 3-chloro-5,6-diethyl-8,9-dihydrobenzo[7]annulen-7-one is CCC1=C(CC)c2cc(Cl)ccc2CCC1=O.
What is the InChIKey of 3-chloro-5,6-diethyl-8,9-dihydrobenzo[7]annulen-7-one?
The InChIKey is NIIWLMDLRYUPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO/c1-3-12-13(4-2)15(17)8-6-10-5-7-11(16)9-14(10)12/h5,7,9H,3-4,6,8H2,1-2H3.
What are the key properties of 3-chloro-5,6-diethyl-8,9-dihydrobenzo[7]annulen-7-one?
3-chloro-5,6-diethyl-8,9-dihydrobenzo[7]annulen-7-one has a molecular weight of 248.75 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,6-diethyl-8,9-dihydrobenzo[7]annulen-7-one is sourced from PubChem (CID 162419082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).