3-(3-iodo-4,6-dimethyl-2-pyridinyl)-4-propan-2-ylcyclohexan-1-one

C16H22INO — CID 146389651

IUPAC3-(3-iodo-4,6-dimethyl-2-pyridinyl)-4-propan-2-ylcyclohexan-1-one
SMILESCc1cc(C)c(I)c(C2CC(=O)CCC2C(C)C)n1
InChIInChI=1S/C16H22INO/c1-9(2)13-6-5-12(19)8-14(13)16-15(17)10(3)7-11(4)18-16/h7,9,13-14H,5-6,8H2,1-4H3
InChIKeyBBGVHXAGRCVHQG-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.41
Rot. Bonds2

About 3-(3-iodo-4,6-dimethyl-2-pyridinyl)-4-propan-2-ylcyclohexan-1-one

3-(3-iodo-4,6-dimethyl-2-pyridinyl)-4-propan-2-ylcyclohexan-1-one (PubChem CID 146389651) has the molecular formula C16H22INO and a molecular weight of 371.26 g/mol. Its IUPAC name is 3-(3-iodo-4,6-dimethyl-2-pyridinyl)-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name3-(3-iodo-4,6-dimethyl-2-pyridinyl)-4-propan-2-ylcyclohexan-1-one
PubChem CID146389651
Molecular FormulaC16H22INO
Molecular Weight371.26 g/mol
Exact Mass371.07
IUPAC Name3-(3-iodo-4,6-dimethyl-2-pyridinyl)-4-propan-2-ylcyclohexan-1-one
SMILESCc1cc(C)c(I)c(C2CC(=O)CCC2C(C)C)n1
InChIInChI=1S/C16H22INO/c1-9(2)13-6-5-12(19)8-14(13)16-15(17)10(3)7-11(4)18-16/h7,9,13-14H,5-6,8H2,1-4H3
InChIKeyBBGVHXAGRCVHQG-UHFFFAOYSA-N
XLogP4.41
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-iodo-4,6-dimethyl-2-pyridinyl)-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of 3-(3-iodo-4,6-dimethyl-2-pyridinyl)-4-propan-2-ylcyclohexan-1-one (CID 146389651) is 3-(3-iodo-4,6-dimethyl-2-pyridinyl)-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 3-(3-iodo-4,6-dimethyl-2-pyridinyl)-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 3-(3-iodo-4,6-dimethyl-2-pyridinyl)-4-propan-2-ylcyclohexan-1-one is Cc1cc(C)c(I)c(C2CC(=O)CCC2C(C)C)n1.
What is the InChIKey of 3-(3-iodo-4,6-dimethyl-2-pyridinyl)-4-propan-2-ylcyclohexan-1-one?
The InChIKey is BBGVHXAGRCVHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22INO/c1-9(2)13-6-5-12(19)8-14(13)16-15(17)10(3)7-11(4)18-16/h7,9,13-14H,5-6,8H2,1-4H3.
What are the key properties of 3-(3-iodo-4,6-dimethyl-2-pyridinyl)-4-propan-2-ylcyclohexan-1-one?
3-(3-iodo-4,6-dimethyl-2-pyridinyl)-4-propan-2-ylcyclohexan-1-one has a molecular weight of 371.26 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodo-4,6-dimethyl-2-pyridinyl)-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 146389651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).