(6-iodo-2-methyl-3,4-dihydropyridin-4-yl)-(1-methylimidazol-2-yl)methanone

C11H12IN3O — CID 163614572

IUPAC(6-iodo-2-methyl-3,4-dihydropyridin-4-yl)-(1-methylimidazol-2-yl)methanone
SMILESCC1=NC(I)=CC(C(=O)c2nccn2C)C1
InChIInChI=1S/C11H12IN3O/c1-7-5-8(6-9(12)14-7)10(16)11-13-3-4-15(11)2/h3-4,6,8H,5H2,1-2H3
InChIKeyHIWMOJORQHCOBE-UHFFFAOYSA-N
MW329.14 g/mol
LogP2.36
Rot. Bonds2

About (6-iodo-2-methyl-3,4-dihydropyridin-4-yl)-(1-methylimidazol-2-yl)methanone

(6-iodo-2-methyl-3,4-dihydropyridin-4-yl)-(1-methylimidazol-2-yl)methanone (PubChem CID 163614572) has the molecular formula C11H12IN3O and a molecular weight of 329.14 g/mol. Its IUPAC name is (6-iodo-2-methyl-3,4-dihydropyridin-4-yl)-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name(6-iodo-2-methyl-3,4-dihydropyridin-4-yl)-(1-methylimidazol-2-yl)methanone
PubChem CID163614572
Molecular FormulaC11H12IN3O
Molecular Weight329.14 g/mol
Exact Mass329.00
IUPAC Name(6-iodo-2-methyl-3,4-dihydropyridin-4-yl)-(1-methylimidazol-2-yl)methanone
SMILESCC1=NC(I)=CC(C(=O)c2nccn2C)C1
InChIInChI=1S/C11H12IN3O/c1-7-5-8(6-9(12)14-7)10(16)11-13-3-4-15(11)2/h3-4,6,8H,5H2,1-2H3
InChIKeyHIWMOJORQHCOBE-UHFFFAOYSA-N
XLogP2.36
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-iodo-2-methyl-3,4-dihydropyridin-4-yl)-(1-methylimidazol-2-yl)methanone?
The IUPAC name of (6-iodo-2-methyl-3,4-dihydropyridin-4-yl)-(1-methylimidazol-2-yl)methanone (CID 163614572) is (6-iodo-2-methyl-3,4-dihydropyridin-4-yl)-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for (6-iodo-2-methyl-3,4-dihydropyridin-4-yl)-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for (6-iodo-2-methyl-3,4-dihydropyridin-4-yl)-(1-methylimidazol-2-yl)methanone is CC1=NC(I)=CC(C(=O)c2nccn2C)C1.
What is the InChIKey of (6-iodo-2-methyl-3,4-dihydropyridin-4-yl)-(1-methylimidazol-2-yl)methanone?
The InChIKey is HIWMOJORQHCOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN3O/c1-7-5-8(6-9(12)14-7)10(16)11-13-3-4-15(11)2/h3-4,6,8H,5H2,1-2H3.
What are the key properties of (6-iodo-2-methyl-3,4-dihydropyridin-4-yl)-(1-methylimidazol-2-yl)methanone?
(6-iodo-2-methyl-3,4-dihydropyridin-4-yl)-(1-methylimidazol-2-yl)methanone has a molecular weight of 329.14 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-iodo-2-methyl-3,4-dihydropyridin-4-yl)-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 163614572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).