2-(2-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate

C16H25ClNO2- — CID 44558271

IUPAC2-(2-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate
SMILESO=C([O-])C1CC(C2CCCCC2Cl)NC2CCCCC21
InChIInChI=1S/C16H26ClNO2/c17-13-7-3-1-6-11(13)15-9-12(16(19)20)10-5-2-4-8-14(10)18-15/h10-15,18H,1-9H2,(H,19,20)/p-1
InChIKeyMWIZOIMFWYJHJX-UHFFFAOYSA-M
MW298.83 g/mol
LogP2.07
Rot. Bonds2

About 2-(2-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate

2-(2-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate (PubChem CID 44558271) has the molecular formula C16H25ClNO2- and a molecular weight of 298.83 g/mol. Its IUPAC name is 2-(2-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate.

Molecular Properties

Compound Name2-(2-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate
PubChem CID44558271
Molecular FormulaC16H25ClNO2-
Molecular Weight298.83 g/mol
Exact Mass298.16
IUPAC Name2-(2-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate
SMILESO=C([O-])C1CC(C2CCCCC2Cl)NC2CCCCC21
InChIInChI=1S/C16H26ClNO2/c17-13-7-3-1-6-11(13)15-9-12(16(19)20)10-5-2-4-8-14(10)18-15/h10-15,18H,1-9H2,(H,19,20)/p-1
InChIKeyMWIZOIMFWYJHJX-UHFFFAOYSA-M
XLogP2.07
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.83
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate?
The IUPAC name of 2-(2-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate (CID 44558271) is 2-(2-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate.
What is the SMILES notation for 2-(2-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate?
The canonical SMILES for 2-(2-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate is O=C([O-])C1CC(C2CCCCC2Cl)NC2CCCCC21.
What is the InChIKey of 2-(2-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate?
The InChIKey is MWIZOIMFWYJHJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H26ClNO2/c17-13-7-3-1-6-11(13)15-9-12(16(19)20)10-5-2-4-8-14(10)18-15/h10-15,18H,1-9H2,(H,19,20)/p-1.
What are the key properties of 2-(2-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate?
2-(2-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate has a molecular weight of 298.83 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate is sourced from PubChem (CID 44558271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).