(3-chloro-4-iodophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C13H13ClINO — CID 106314297

IUPAC(3-chloro-4-iodophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCCN(C(=O)c2ccc(I)c(Cl)c2)C1
InChIInChI=1S/C13H13ClINO/c1-9-3-2-6-16(8-9)13(17)10-4-5-12(15)11(14)7-10/h3-5,7H,2,6,8H2,1H3
InChIKeyGTYNGMMQSSUVPV-UHFFFAOYSA-N
MW361.61 g/mol
LogP3.74
Rot. Bonds1

About (3-chloro-4-iodophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone

(3-chloro-4-iodophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 106314297) has the molecular formula C13H13ClINO and a molecular weight of 361.61 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID106314297
Molecular FormulaC13H13ClINO
Molecular Weight361.61 g/mol
Exact Mass360.97
IUPAC Name(3-chloro-4-iodophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCCN(C(=O)c2ccc(I)c(Cl)c2)C1
InChIInChI=1S/C13H13ClINO/c1-9-3-2-6-16(8-9)13(17)10-4-5-12(15)11(14)7-10/h3-5,7H,2,6,8H2,1H3
InChIKeyGTYNGMMQSSUVPV-UHFFFAOYSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.61
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
(3-chloro-4-iodophenyl)-piperazin-1-ylmethanone
CID 103804969
(4-bromo-3-methylphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106314340
(2,6-dichloro-4-pyridinyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106313612
(3,5-dihydroxyphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106314401
(3-hydroxy-4-methoxyphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114172346
(3-chloro-4-iodophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103734767
(3-aminoazetidin-1-yl)-(3-chloro-4-iodophenyl)methanone
CID 103209522
(3-bromo-5-chlorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106314300
4-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyridine-2-carboxylic acid
CID 106316266
4-(3-chloro-4-iodobenzoyl)-N-ethylpiperazine-1-carboxamide
CID 103734756
(3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 103222128

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of (3-chloro-4-iodophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 106314297) is (3-chloro-4-iodophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for (3-chloro-4-iodophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for (3-chloro-4-iodophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CC1=CCCN(C(=O)c2ccc(I)c(Cl)c2)C1.
What is the InChIKey of (3-chloro-4-iodophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is GTYNGMMQSSUVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClINO/c1-9-3-2-6-16(8-9)13(17)10-4-5-12(15)11(14)7-10/h3-5,7H,2,6,8H2,1H3.
What are the key properties of (3-chloro-4-iodophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
(3-chloro-4-iodophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 361.61 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 106314297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).