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

C20H20ClNO4S — CID 139763676

IUPAC3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one
SMILESC=C(C)CCSC1=C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C2CCC1C2
InChIInChI=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
InChIKeyIYMPUEBRTZRGTH-UHFFFAOYSA-N
MW405.90 g/mol
LogP5.38
Rot. Bonds7

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 Name3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one
PubChem CID139763676
Molecular FormulaC20H20ClNO4S
Molecular Weight405.90 g/mol
Exact Mass405.08
IUPAC Name3-(4-chloro-2-nitrobenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one
SMILESC=C(C)CCSC1=C(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(=O)C2CCC1C2
InChIInChI=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
InChIKeyIYMPUEBRTZRGTH-UHFFFAOYSA-N
XLogP5.38
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.90
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

3-[2-nitro-4-(trifluoromethyl)benzoyl]-4-prop-2-enylsulfanylbicyclo[3.2.1]oct-3-en-2-one
CID 139763674
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457
2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile
CID 79405635
(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
[4-(4-chloro-2-nitrobenzoyl)-2,2,6,6-tetramethyl-5-oxopyran-3-yl] acetate
CID 15116761
(4-chloro-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60579796
4-chloro-1-cyclopropyl-2-nitrobenzene
CID 130133348
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone
CID 63762424
2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid
CID 54900924

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).