3-[5-(6-chloro-2-methyl-3-pyridinyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

C21H20ClNO2 — CID 76808003

IUPAC3-[5-(6-chloro-2-methyl-3-pyridinyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2ccc(Cl)nc2C)cc1C1=C(O)C2CCC(C2)C1=O
InChIInChI=1S/C21H20ClNO2/c1-11-3-4-13(16-7-8-18(22)23-12(16)2)10-17(11)19-20(24)14-5-6-15(9-14)21(19)25/h3-4,7-8,10,14-15,24H,5-6,9H2,1-2H3
InChIKeyHHMWBLNFKXGTCL-UHFFFAOYSA-N
MW353.85 g/mol
LogP5.29
Rot. Bonds2

About 3-[5-(6-chloro-2-methyl-3-pyridinyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

3-[5-(6-chloro-2-methyl-3-pyridinyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 76808003) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 3-[5-(6-chloro-2-methyl-3-pyridinyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name3-[5-(6-chloro-2-methyl-3-pyridinyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID76808003
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Name3-[5-(6-chloro-2-methyl-3-pyridinyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2ccc(Cl)nc2C)cc1C1=C(O)C2CCC(C2)C1=O
InChIInChI=1S/C21H20ClNO2/c1-11-3-4-13(16-7-8-18(22)23-12(16)2)10-17(11)19-20(24)14-5-6-15(9-14)21(19)25/h3-4,7-8,10,14-15,24H,5-6,9H2,1-2H3
InChIKeyHHMWBLNFKXGTCL-UHFFFAOYSA-N
XLogP5.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.85
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[5-(6-chloro-2-methyl-3-pyridinyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 3-[5-(6-chloro-2-methyl-3-pyridinyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 76808003) is 3-[5-(6-chloro-2-methyl-3-pyridinyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 3-[5-(6-chloro-2-methyl-3-pyridinyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 3-[5-(6-chloro-2-methyl-3-pyridinyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is Cc1ccc(-c2ccc(Cl)nc2C)cc1C1=C(O)C2CCC(C2)C1=O.
What is the InChIKey of 3-[5-(6-chloro-2-methyl-3-pyridinyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is HHMWBLNFKXGTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2/c1-11-3-4-13(16-7-8-18(22)23-12(16)2)10-17(11)19-20(24)14-5-6-15(9-14)21(19)25/h3-4,7-8,10,14-15,24H,5-6,9H2,1-2H3.
What are the key properties of 3-[5-(6-chloro-2-methyl-3-pyridinyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
3-[5-(6-chloro-2-methyl-3-pyridinyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 353.85 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6-chloro-2-methyl-3-pyridinyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 76808003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).