5-chloro-1,2,3,4,4a,9a-hexahydrobenzo[7]annulen-9-one

C11H13ClO — CID 15169443

IUPAC5-chloro-1,2,3,4,4a,9a-hexahydrobenzo[7]annulen-9-one
SMILESO=C1C=CC=C(Cl)C2CCCCC12
InChIInChI=1S/C11H13ClO/c12-10-6-3-7-11(13)9-5-2-1-4-8(9)10/h3,6-9H,1-2,4-5H2
InChIKeySBVQMAGSWQLRKK-UHFFFAOYSA-N
MW196.68 g/mol
LogP3.05
Rot. Bonds

About 5-chloro-1,2,3,4,4a,9a-hexahydrobenzo[7]annulen-9-one

5-chloro-1,2,3,4,4a,9a-hexahydrobenzo[7]annulen-9-one (PubChem CID 15169443) has the molecular formula C11H13ClO and a molecular weight of 196.68 g/mol. Its IUPAC name is 5-chloro-1,2,3,4,4a,9a-hexahydrobenzo[7]annulen-9-one.

Molecular Properties

Compound Name5-chloro-1,2,3,4,4a,9a-hexahydrobenzo[7]annulen-9-one
PubChem CID15169443
Molecular FormulaC11H13ClO
Molecular Weight196.68 g/mol
Exact Mass196.07
IUPAC Name5-chloro-1,2,3,4,4a,9a-hexahydrobenzo[7]annulen-9-one
SMILESO=C1C=CC=C(Cl)C2CCCCC12
InChIInChI=1S/C11H13ClO/c12-10-6-3-7-11(13)9-5-2-1-4-8(9)10/h3,6-9H,1-2,4-5H2
InChIKeySBVQMAGSWQLRKK-UHFFFAOYSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-4-one
CID 102254658
4b,5,6,7,8,8a-hexahydrobiphenylene-1,4-dione
CID 12616638
1,3a-dihydroinden-4-one
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5-fluoro-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 140969413
6-cyclopropylcyclohexa-2,4-dien-1-one
CID 141363808
(4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione
CID 131855842
1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone
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(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235573
(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235574
(4aS,9aR)-5,8-dichloro-1,2,3,4,4a,9a-hexahydrofluoren-9-one
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,2,3,4,4a,9a-hexahydrobenzo[7]annulen-9-one?
The IUPAC name of 5-chloro-1,2,3,4,4a,9a-hexahydrobenzo[7]annulen-9-one (CID 15169443) is 5-chloro-1,2,3,4,4a,9a-hexahydrobenzo[7]annulen-9-one.
What is the SMILES notation for 5-chloro-1,2,3,4,4a,9a-hexahydrobenzo[7]annulen-9-one?
The canonical SMILES for 5-chloro-1,2,3,4,4a,9a-hexahydrobenzo[7]annulen-9-one is O=C1C=CC=C(Cl)C2CCCCC12.
What is the InChIKey of 5-chloro-1,2,3,4,4a,9a-hexahydrobenzo[7]annulen-9-one?
The InChIKey is SBVQMAGSWQLRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO/c12-10-6-3-7-11(13)9-5-2-1-4-8(9)10/h3,6-9H,1-2,4-5H2.
What are the key properties of 5-chloro-1,2,3,4,4a,9a-hexahydrobenzo[7]annulen-9-one?
5-chloro-1,2,3,4,4a,9a-hexahydrobenzo[7]annulen-9-one has a molecular weight of 196.68 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,2,3,4,4a,9a-hexahydrobenzo[7]annulen-9-one is sourced from PubChem (CID 15169443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).