methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate

C9H13IO2 — CID 134934568

IUPACmethyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C2CCC(C2)C1I
InChIInChI=1S/C9H13IO2/c1-12-9(11)7-5-2-3-6(4-5)8(7)10/h5-8H,2-4H2,1H3
InChIKeyYRJKRSPQVXQMHH-UHFFFAOYSA-N
MW280.11 g/mol
LogP2.01
Rot. Bonds1

About methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate

methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 134934568) has the molecular formula C9H13IO2 and a molecular weight of 280.11 g/mol. Its IUPAC name is methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID134934568
Molecular FormulaC9H13IO2
Molecular Weight280.11 g/mol
Exact Mass280.00
IUPAC Namemethyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C2CCC(C2)C1I
InChIInChI=1S/C9H13IO2/c1-12-9(11)7-5-2-3-6(4-5)8(7)10/h5-8H,2-4H2,1H3
InChIKeyYRJKRSPQVXQMHH-UHFFFAOYSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331163
methyl (1R,2R,3S,4S)-3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331165
(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate
CID 11906386
3-iodobicyclo[2.2.1]heptane-2-carboxylate
CID 162771702
dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
CID 163320232
3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
CID 58339464
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
methyl 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 59429091
dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate (CID 134934568) is methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1C2CCC(C2)C1I.
What is the InChIKey of methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YRJKRSPQVXQMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IO2/c1-12-9(11)7-5-2-3-6(4-5)8(7)10/h5-8H,2-4H2,1H3.
What are the key properties of methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate?
methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 280.11 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 134934568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).