(6-chloro-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C15H13ClN2O — CID 2474792

IUPAC(6-chloro-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(Cl)nc1)N1CCc2ccccc2C1
InChIInChI=1S/C15H13ClN2O/c16-14-6-5-12(9-17-14)15(19)18-8-7-11-3-1-2-4-13(11)10-18/h1-6,9H,7-8,10H2
InChIKeyPYBHFTVJUPDREX-UHFFFAOYSA-N
MW272.74 g/mol
LogP2.93
Rot. Bonds1

About (6-chloro-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

(6-chloro-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 2474792) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID2474792
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name(6-chloro-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(Cl)nc1)N1CCc2ccccc2C1
InChIInChI=1S/C15H13ClN2O/c16-14-6-5-12(9-17-14)15(19)18-8-7-11-3-1-2-4-13(11)10-18/h1-6,9H,7-8,10H2
InChIKeyPYBHFTVJUPDREX-UHFFFAOYSA-N
XLogP2.93
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (6-chloro-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 2474792) is (6-chloro-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (6-chloro-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1ccc(Cl)nc1)N1CCc2ccccc2C1.
What is the InChIKey of (6-chloro-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is PYBHFTVJUPDREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c16-14-6-5-12(9-17-14)15(19)18-8-7-11-3-1-2-4-13(11)10-18/h1-6,9H,7-8,10H2.
What are the key properties of (6-chloro-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(6-chloro-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 272.74 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 2474792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).