dimethyl 7-fluorobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C11H11FO4 — CID 134985786

IUPACdimethyl 7-fluorobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=CC1C2F
InChIInChI=1S/C11H11FO4/c1-15-10(13)7-5-3-4-6(9(5)12)8(7)11(14)16-2/h3-6,9H,1-2H3
InChIKeyBBZUZUKSHDALKE-UHFFFAOYSA-N
MW226.20 g/mol
LogP0.78
Rot. Bonds2

About dimethyl 7-fluorobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 7-fluorobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 134985786) has the molecular formula C11H11FO4 and a molecular weight of 226.20 g/mol. Its IUPAC name is dimethyl 7-fluorobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-fluorobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID134985786
Molecular FormulaC11H11FO4
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Namedimethyl 7-fluorobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=CC1C2F
InChIInChI=1S/C11H11FO4/c1-15-10(13)7-5-3-4-6(9(5)12)8(7)11(14)16-2/h3-6,9H,1-2H3
InChIKeyBBZUZUKSHDALKE-UHFFFAOYSA-N
XLogP0.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-(prop-1-en-2-yl)cyclohex-1-enecarboxylate
CID 4453437
Dimethyl bicyclo(2.2.1)hepta-2,5-diene-2,3-dicarboxylate
CID 136763
Methyl (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
CID 14159029
Methyl bicyclo(2.2.1)hept-2-ene-2-carboxylate
CID 13546769
Dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 304405
Methyl bicyclo(2.2.1)hepta-2,5-diene-2-carboxylate
CID 137986
3-(Methoxycarbonyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 13265887
1-Cyclohexene-1,4-dicarboxylic acid, 4-ethenyl-, dimethyl ester
CID 6610205
dimethyl (1S,4R)-bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 10987479
dimethyl (Z)-2-cyclohexylbut-2-enedioate
CID 13005768
dimethyl (1R,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 134993403
Methyl 2-cyclohex-2-en-1-ylprop-2-enoate
CID 330406

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-fluorobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 7-fluorobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 134985786) is dimethyl 7-fluorobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 7-fluorobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 7-fluorobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2C=CC1C2F.
What is the InChIKey of dimethyl 7-fluorobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is BBZUZUKSHDALKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO4/c1-15-10(13)7-5-3-4-6(9(5)12)8(7)11(14)16-2/h3-6,9H,1-2H3.
What are the key properties of dimethyl 7-fluorobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 7-fluorobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 226.20 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-fluorobicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 134985786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).