(1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione

C20H19ClN2O2 — CID 91511427

IUPAC(1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(-c2ccc(Cl)nn2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C20H19ClN2O2/c1-2-11-3-4-12(16-7-8-17(21)23-22-16)10-15(11)18-19(24)13-5-6-14(9-13)20(18)25/h3-4,7-8,10,13-14,18H,2,5-6,9H2,1H3/t13-,14+,18?
InChIKeyJZNJDBFBJPVYPP-UUVAVEHKSA-N
MW354.84 g/mol
LogP4.01
Rot. Bonds3

About (1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione

(1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 91511427) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is (1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID91511427
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name(1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(-c2ccc(Cl)nn2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C20H19ClN2O2/c1-2-11-3-4-12(16-7-8-17(21)23-22-16)10-15(11)18-19(24)13-5-6-14(9-13)20(18)25/h3-4,7-8,10,13-14,18H,2,5-6,9H2,1H3/t13-,14+,18?
InChIKeyJZNJDBFBJPVYPP-UUVAVEHKSA-N
XLogP4.01
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione (CID 91511427) is (1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione is CCc1ccc(-c2ccc(Cl)nn2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is JZNJDBFBJPVYPP-UUVAVEHKSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-2-11-3-4-12(16-7-8-17(21)23-22-16)10-15(11)18-19(24)13-5-6-14(9-13)20(18)25/h3-4,7-8,10,13-14,18H,2,5-6,9H2,1H3/t13-,14+,18?.
What are the key properties of (1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
(1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 354.84 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 91511427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).