3-(4-chloroanilino)-5,5-dimethylcyclohex-2-en-1-one

C14H16ClNO — CID 744723

IUPAC3-(4-chloroanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H16ClNO/c1-14(2)8-12(7-13(17)9-14)16-11-5-3-10(15)4-6-11/h3-7,16H,8-9H2,1-2H3
InChIKeyAYFULVQWNMOQMZ-UHFFFAOYSA-N
MW249.74 g/mol
LogP4.02
Rot. Bonds2

About 3-(4-chloroanilino)-5,5-dimethylcyclohex-2-en-1-one

3-(4-chloroanilino)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 744723) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 3-(4-chloroanilino)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4-chloroanilino)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID744723
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name3-(4-chloroanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H16ClNO/c1-14(2)8-12(7-13(17)9-14)16-11-5-3-10(15)4-6-11/h3-7,16H,8-9H2,1-2H3
InChIKeyAYFULVQWNMOQMZ-UHFFFAOYSA-N
XLogP4.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(4-chloroanilino)-5,5-dimethylcyclohex-2-en-1-one (CID 744723) is 3-(4-chloroanilino)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(4-chloroanilino)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(4-chloroanilino)-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chloroanilino)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is AYFULVQWNMOQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-14(2)8-12(7-13(17)9-14)16-11-5-3-10(15)4-6-11/h3-7,16H,8-9H2,1-2H3.
What are the key properties of 3-(4-chloroanilino)-5,5-dimethylcyclohex-2-en-1-one?
3-(4-chloroanilino)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 249.74 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 744723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).