ethyl 2,3-dichlorocyclohexane-1-carboxylate

C9H14Cl2O2 — CID 174393055

IUPACethyl 2,3-dichlorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(Cl)C1Cl
InChIInChI=1S/C9H14Cl2O2/c1-2-13-9(12)6-4-3-5-7(10)8(6)11/h6-8H,2-5H2,1H3
InChIKeyIBRWMCWJHLCXBR-UHFFFAOYSA-N
MW225.11 g/mol
LogP2.56
Rot. Bonds2

About ethyl 2,3-dichlorocyclohexane-1-carboxylate

ethyl 2,3-dichlorocyclohexane-1-carboxylate (PubChem CID 174393055) has the molecular formula C9H14Cl2O2 and a molecular weight of 225.11 g/mol. Its IUPAC name is ethyl 2,3-dichlorocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dichlorocyclohexane-1-carboxylate
PubChem CID174393055
Molecular FormulaC9H14Cl2O2
Molecular Weight225.11 g/mol
Exact Mass224.04
IUPAC Nameethyl 2,3-dichlorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(Cl)C1Cl
InChIInChI=1S/C9H14Cl2O2/c1-2-13-9(12)6-4-3-5-7(10)8(6)11/h6-8H,2-5H2,1H3
InChIKeyIBRWMCWJHLCXBR-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.11
LogP ≤ 52.56
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

ethyl (2S)-2-hydroxycyclopentane-1-carboxylate
CID 130360742
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
cis-ethyl (1R,2R)-2-ethylcyclopentane-1-carboxylate
CID 101471525
ethyl 2-aminocyclopentane-1-carboxylate;hydrochloride
CID 22258377
cis-ethyl (1R,2S)-2-methoxycyclohexane-1-carboxylate
CID 57224472
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
ethyl (2S)-2-propan-2-ylcyclopentane-1-carboxylate
CID 89296898
ethyl 2-amino-3-hydroxycyclohexane-1-carboxylate
CID 22258605
ethyl 2-iodocyclohexane-1-carboxylate
CID 153229288
[(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium
CID 6946484
cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate
CID 71423369

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dichlorocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2,3-dichlorocyclohexane-1-carboxylate (CID 174393055) is ethyl 2,3-dichlorocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2,3-dichlorocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2,3-dichlorocyclohexane-1-carboxylate is CCOC(=O)C1CCCC(Cl)C1Cl.
What is the InChIKey of ethyl 2,3-dichlorocyclohexane-1-carboxylate?
The InChIKey is IBRWMCWJHLCXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2O2/c1-2-13-9(12)6-4-3-5-7(10)8(6)11/h6-8H,2-5H2,1H3.
What are the key properties of ethyl 2,3-dichlorocyclohexane-1-carboxylate?
ethyl 2,3-dichlorocyclohexane-1-carboxylate has a molecular weight of 225.11 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dichlorocyclohexane-1-carboxylate is sourced from PubChem (CID 174393055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).