(2,3-dioxo-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate

C11H12O4 — CID 139917267

IUPAC(2,3-dioxo-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CCC(C1)C(=O)C2=O
InChIInChI=1S/C11H12O4/c1-6(2)10(14)15-11-4-3-7(5-11)8(12)9(11)13/h7H,1,3-5H2,2H3
InChIKeyDQJLFMWWFLHHLD-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.80
Rot. Bonds2

About (2,3-dioxo-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate

(2,3-dioxo-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate (PubChem CID 139917267) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (2,3-dioxo-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,3-dioxo-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
PubChem CID139917267
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(2,3-dioxo-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CCC(C1)C(=O)C2=O
InChIInChI=1S/C11H12O4/c1-6(2)10(14)15-11-4-3-7(5-11)8(12)9(11)13/h7H,1,3-5H2,2H3
InChIKeyDQJLFMWWFLHHLD-UHFFFAOYSA-N
XLogP0.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-methylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 141174149
(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 140650831
(3-methoxy-1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate
CID 58844059
(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 20820775
1-tricyclo[3.2.1.02,7]octanyl 2-methylprop-2-enoate
CID 155725185
(3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate
CID 118504396
[1-(4-hydroxyphenyl)cyclopentyl] 2-methylprop-2-enoate
CID 168800149
(1,2,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 174204067
(1-cyclopropyl-2-methylcyclohexyl) 2-methylprop-2-enoate
CID 122533362
(1,2,2,3-tetramethylcyclopentyl) 2-methylprop-2-enoate
CID 164546927
[1,2-dihydroxy-2-(2-methylprop-2-enoyloxy)cyclohexyl] 2-methylprop-2-enoate
CID 140677617
[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 141031450

Frequently Asked Questions

What is the IUPAC name of (2,3-dioxo-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The IUPAC name of (2,3-dioxo-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate (CID 139917267) is (2,3-dioxo-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,3-dioxo-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The canonical SMILES for (2,3-dioxo-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC12CCC(C1)C(=O)C2=O.
What is the InChIKey of (2,3-dioxo-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The InChIKey is DQJLFMWWFLHHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-6(2)10(14)15-11-4-3-7(5-11)8(12)9(11)13/h7H,1,3-5H2,2H3.
What are the key properties of (2,3-dioxo-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
(2,3-dioxo-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate has a molecular weight of 208.21 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dioxo-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 139917267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).