3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one

C20H20ClNO4S — CID 139763676

About 3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one

3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one (PubChem CID 139763676) has the molecular formula C20H20ClNO4S and a molecular weight of 405.90 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

• Compound Name: 3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one
• PubChem CID: 139763676
• Molecular Formula: C20H20ClNO4S
• Molecular Weight: 405.90 g/mol
• Exact Mass: 405.08
• IUPAC Name: 3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one
• SMILES: C=C(C)CCSC1=C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C2CCC1C2
• InChI: InChI=1S/C20H20ClNO4S/c1-11(2)7-8-27-20-13-4-3-12(9-13)18(23)17(20)19(24)15-6-5-14(21)10-16(15)22(25)26/h5-6,10,12-13H,1,3-4,7-9H2,2H3
• InChIKey: IYMPUEBRTZRGTH-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 77.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.90
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one?

The IUPAC name of 3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one (CID 139763676) is 3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one.

What is the SMILES notation for 3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one?

The canonical SMILES for 3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one is C=C(C)CCSC1=C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C2CCC1C2.

What is the InChIKey of 3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one?

The InChIKey is IYMPUEBRTZRGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4S/c1-11(2)7-8-27-20-13-4-3-12(9-13)18(23)17(20)19(24)15-6-5-14(21)10-16(15)22(25)26/h5-6,10,12-13H,1,3-4,7-9H2,2H3.

What are the key properties of 3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one?

3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 405.90 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 139763676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).