3-(2-chlorophenyl)cyclohept-2-en-1-one

C13H13ClO — CID 107382715

IUPAC3-(2-chlorophenyl)cyclohept-2-en-1-one
SMILESO=C1C=C(c2ccccc2Cl)CCCC1
InChIInChI=1S/C13H13ClO/c14-13-8-4-3-7-12(13)10-5-1-2-6-11(15)9-10/h3-4,7-9H,1-2,5-6H2
InChIKeyNFNGUVAJLHGMFT-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.87
Rot. Bonds1

About 3-(2-chlorophenyl)cyclohept-2-en-1-one

3-(2-chlorophenyl)cyclohept-2-en-1-one (PubChem CID 107382715) has the molecular formula C13H13ClO and a molecular weight of 220.70 g/mol. Its IUPAC name is 3-(2-chlorophenyl)cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)cyclohept-2-en-1-one
PubChem CID107382715
Molecular FormulaC13H13ClO
Molecular Weight220.70 g/mol
Exact Mass220.07
IUPAC Name3-(2-chlorophenyl)cyclohept-2-en-1-one
SMILESO=C1C=C(c2ccccc2Cl)CCCC1
InChIInChI=1S/C13H13ClO/c14-13-8-4-3-7-12(13)10-5-1-2-6-11(15)9-10/h3-4,7-9H,1-2,5-6H2
InChIKeyNFNGUVAJLHGMFT-UHFFFAOYSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)cyclohept-2-en-1-one?
The IUPAC name of 3-(2-chlorophenyl)cyclohept-2-en-1-one (CID 107382715) is 3-(2-chlorophenyl)cyclohept-2-en-1-one.
What is the SMILES notation for 3-(2-chlorophenyl)cyclohept-2-en-1-one?
The canonical SMILES for 3-(2-chlorophenyl)cyclohept-2-en-1-one is O=C1C=C(c2ccccc2Cl)CCCC1.
What is the InChIKey of 3-(2-chlorophenyl)cyclohept-2-en-1-one?
The InChIKey is NFNGUVAJLHGMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO/c14-13-8-4-3-7-12(13)10-5-1-2-6-11(15)9-10/h3-4,7-9H,1-2,5-6H2.
What are the key properties of 3-(2-chlorophenyl)cyclohept-2-en-1-one?
3-(2-chlorophenyl)cyclohept-2-en-1-one has a molecular weight of 220.70 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)cyclohept-2-en-1-one is sourced from PubChem (CID 107382715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).