(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone

C15H18Cl2N2O — CID 115776496

IUPAC(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone
SMILESCC(C)(C)C1=CCN(C(=O)c2cnc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H18Cl2N2O/c1-15(2,3)11-4-6-19(7-5-11)14(20)10-8-12(16)13(17)18-9-10/h4,8-9H,5-7H2,1-3H3
InChIKeyZLPRHFJMUZELOI-UHFFFAOYSA-N
MW313.23 g/mol
LogP4.21
Rot. Bonds1

About (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone

(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone (PubChem CID 115776496) has the molecular formula C15H18Cl2N2O and a molecular weight of 313.23 g/mol. Its IUPAC name is (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone.

Molecular Properties

Compound Name(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone
PubChem CID115776496
Molecular FormulaC15H18Cl2N2O
Molecular Weight313.23 g/mol
Exact Mass312.08
IUPAC Name(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone
SMILESCC(C)(C)C1=CCN(C(=O)c2cnc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H18Cl2N2O/c1-15(2,3)11-4-6-19(7-5-11)14(20)10-8-12(16)13(17)18-9-10/h4,8-9H,5-7H2,1-3H3
InChIKeyZLPRHFJMUZELOI-UHFFFAOYSA-N
XLogP4.21
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone?
The IUPAC name of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone (CID 115776496) is (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone.
What is the SMILES notation for (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone?
The canonical SMILES for (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone is CC(C)(C)C1=CCN(C(=O)c2cnc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone?
The InChIKey is ZLPRHFJMUZELOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O/c1-15(2,3)11-4-6-19(7-5-11)14(20)10-8-12(16)13(17)18-9-10/h4,8-9H,5-7H2,1-3H3.
What are the key properties of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone?
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone has a molecular weight of 313.23 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone is sourced from PubChem (CID 115776496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).