(1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C9H11O2- — CID 11861323

IUPAC(1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[C@@]1(C(=O)[O-])C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H12O2/c1-9(8(10)11)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3,(H,10,11)/p-1/t6-,7+,9+/m0/s1
InChIKeyJIHFJSOMLKXSSQ-LKEWCRSYSA-M
MW151.18 g/mol
LogP0.34
Rot. Bonds1

About (1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

(1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11861323) has the molecular formula C9H11O2- and a molecular weight of 151.18 g/mol. Its IUPAC name is (1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11861323
Molecular FormulaC9H11O2-
Molecular Weight151.18 g/mol
Exact Mass151.08
IUPAC Name(1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[C@@]1(C(=O)[O-])C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H12O2/c1-9(8(10)11)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3,(H,10,11)/p-1/t6-,7+,9+/m0/s1
InChIKeyJIHFJSOMLKXSSQ-LKEWCRSYSA-M
XLogP0.34
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.18
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11861323) is (1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is C[C@@]1(C(=O)[O-])C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JIHFJSOMLKXSSQ-LKEWCRSYSA-M. The full InChI is InChI=1S/C9H12O2/c1-9(8(10)11)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3,(H,10,11)/p-1/t6-,7+,9+/m0/s1.
What are the key properties of (1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 151.18 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11861323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).