3-chloro-9-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one

C12H13ClO — CID 86197835

IUPAC3-chloro-9-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESCC1CCC(=O)Cc2cc(Cl)ccc21
InChIInChI=1S/C12H13ClO/c1-8-2-4-11(14)7-9-6-10(13)3-5-12(8)9/h3,5-6,8H,2,4,7H2,1H3
InChIKeyAKJFRHPVNMVBOL-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.35
Rot. Bonds

About 3-chloro-9-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one

3-chloro-9-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (PubChem CID 86197835) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 3-chloro-9-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.

Molecular Properties

Compound Name3-chloro-9-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
PubChem CID86197835
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name3-chloro-9-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESCC1CCC(=O)Cc2cc(Cl)ccc21
InChIInChI=1S/C12H13ClO/c1-8-2-4-11(14)7-9-6-10(13)3-5-12(8)9/h3,5-6,8H,2,4,7H2,1H3
InChIKeyAKJFRHPVNMVBOL-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-9-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The IUPAC name of 3-chloro-9-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (CID 86197835) is 3-chloro-9-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.
What is the SMILES notation for 3-chloro-9-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The canonical SMILES for 3-chloro-9-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is CC1CCC(=O)Cc2cc(Cl)ccc21.
What is the InChIKey of 3-chloro-9-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The InChIKey is AKJFRHPVNMVBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-8-2-4-11(14)7-9-6-10(13)3-5-12(8)9/h3,5-6,8H,2,4,7H2,1H3.
What are the key properties of 3-chloro-9-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
3-chloro-9-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one has a molecular weight of 208.69 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-9-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is sourced from PubChem (CID 86197835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).