methyl bicyclo[2.2.1]hepta-1,3-diene-2-carboxylate

C9H10O2 — CID 139638337

IUPACmethyl bicyclo[2.2.1]hepta-1,3-diene-2-carboxylate
SMILESCOC(=O)C1=C2CCC(=C1)C2
InChIInChI=1S/C9H10O2/c1-11-9(10)8-5-6-2-3-7(8)4-6/h5H,2-4H2,1H3
InChIKeyPMERMQUXJMHEEA-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.58
Rot. Bonds1

About methyl bicyclo[2.2.1]hepta-1,3-diene-2-carboxylate

methyl bicyclo[2.2.1]hepta-1,3-diene-2-carboxylate (PubChem CID 139638337) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is methyl bicyclo[2.2.1]hepta-1,3-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl bicyclo[2.2.1]hepta-1,3-diene-2-carboxylate
PubChem CID139638337
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Namemethyl bicyclo[2.2.1]hepta-1,3-diene-2-carboxylate
SMILESCOC(=O)C1=C2CCC(=C1)C2
InChIInChI=1S/C9H10O2/c1-11-9(10)8-5-6-2-3-7(8)4-6/h5H,2-4H2,1H3
InChIKeyPMERMQUXJMHEEA-UHFFFAOYSA-N
XLogP1.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl bicyclo[2.2.1]hepta-1,3-diene-2-carboxylate?
The IUPAC name of methyl bicyclo[2.2.1]hepta-1,3-diene-2-carboxylate (CID 139638337) is methyl bicyclo[2.2.1]hepta-1,3-diene-2-carboxylate.
What is the SMILES notation for methyl bicyclo[2.2.1]hepta-1,3-diene-2-carboxylate?
The canonical SMILES for methyl bicyclo[2.2.1]hepta-1,3-diene-2-carboxylate is COC(=O)C1=C2CCC(=C1)C2.
What is the InChIKey of methyl bicyclo[2.2.1]hepta-1,3-diene-2-carboxylate?
The InChIKey is PMERMQUXJMHEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-11-9(10)8-5-6-2-3-7(8)4-6/h5H,2-4H2,1H3.
What are the key properties of methyl bicyclo[2.2.1]hepta-1,3-diene-2-carboxylate?
methyl bicyclo[2.2.1]hepta-1,3-diene-2-carboxylate has a molecular weight of 150.18 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl bicyclo[2.2.1]hepta-1,3-diene-2-carboxylate is sourced from PubChem (CID 139638337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).