(3-chloro-5-methylphenyl)-cyclobutylmethanone

C12H13ClO — CID 115811495

IUPAC(3-chloro-5-methylphenyl)-cyclobutylmethanone
SMILESCc1cc(Cl)cc(C(=O)C2CCC2)c1
InChIInChI=1S/C12H13ClO/c1-8-5-10(7-11(13)6-8)12(14)9-3-2-4-9/h5-7,9H,2-4H2,1H3
InChIKeyVOAGSWMCELGCJN-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.63
Rot. Bonds2

About (3-chloro-5-methylphenyl)-cyclobutylmethanone

(3-chloro-5-methylphenyl)-cyclobutylmethanone (PubChem CID 115811495) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is (3-chloro-5-methylphenyl)-cyclobutylmethanone.

Molecular Properties

Compound Name(3-chloro-5-methylphenyl)-cyclobutylmethanone
PubChem CID115811495
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name(3-chloro-5-methylphenyl)-cyclobutylmethanone
SMILESCc1cc(Cl)cc(C(=O)C2CCC2)c1
InChIInChI=1S/C12H13ClO/c1-8-5-10(7-11(13)6-8)12(14)9-3-2-4-9/h5-7,9H,2-4H2,1H3
InChIKeyVOAGSWMCELGCJN-UHFFFAOYSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methylphenyl)-cyclobutylmethanone?
The IUPAC name of (3-chloro-5-methylphenyl)-cyclobutylmethanone (CID 115811495) is (3-chloro-5-methylphenyl)-cyclobutylmethanone.
What is the SMILES notation for (3-chloro-5-methylphenyl)-cyclobutylmethanone?
The canonical SMILES for (3-chloro-5-methylphenyl)-cyclobutylmethanone is Cc1cc(Cl)cc(C(=O)C2CCC2)c1.
What is the InChIKey of (3-chloro-5-methylphenyl)-cyclobutylmethanone?
The InChIKey is VOAGSWMCELGCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-8-5-10(7-11(13)6-8)12(14)9-3-2-4-9/h5-7,9H,2-4H2,1H3.
What are the key properties of (3-chloro-5-methylphenyl)-cyclobutylmethanone?
(3-chloro-5-methylphenyl)-cyclobutylmethanone has a molecular weight of 208.69 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methylphenyl)-cyclobutylmethanone is sourced from PubChem (CID 115811495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).