methyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate

C8H10Cl2O2 — CID 15579837

IUPACmethyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C)(C1)C2(Cl)Cl
InChIInChI=1S/C8H10Cl2O2/c1-6-3-7(4-6,5(11)12-2)8(6,9)10/h3-4H2,1-2H3
InChIKeyLQERIWBMVRQPIE-UHFFFAOYSA-N
MW209.07 g/mol
LogP2.13
Rot. Bonds1

About methyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate

methyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 15579837) has the molecular formula C8H10Cl2O2 and a molecular weight of 209.07 g/mol. Its IUPAC name is methyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate
PubChem CID15579837
Molecular FormulaC8H10Cl2O2
Molecular Weight209.07 g/mol
Exact Mass208.01
IUPAC Namemethyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C)(C1)C2(Cl)Cl
InChIInChI=1S/C8H10Cl2O2/c1-6-3-7(4-6,5(11)12-2)8(6,9)10/h3-4H2,1-2H3
InChIKeyLQERIWBMVRQPIE-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.07
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517
(3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid
CID 10900684
1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid
CID 139621478
methyl 1,2,2-trimethylcyclopropane-1-carboxylate
CID 15129471
trans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate
CID 26596648
5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid
CID 23423440
methyl (3S,7R)-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylate
CID 10987140
methyl (2R)-2,4,4-trimethylpyrrolidine-2-carboxylate
CID 124654196
methyl 1-(1-hydroxycyclopentyl)cyclohexane-1-carboxylate
CID 10059596
methyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 580337
methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate
CID 45086506
methyl 3-amino-1,3-dimethylcyclobutane-1-carboxylate
CID 146204019

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate (CID 15579837) is methyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(C)(C1)C2(Cl)Cl.
What is the InChIKey of methyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is LQERIWBMVRQPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2O2/c1-6-3-7(4-6,5(11)12-2)8(6,9)10/h3-4H2,1-2H3.
What are the key properties of methyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate?
methyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 209.07 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 15579837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).