N-[(4-chlorocyclohexyl)methyl]-5-methyloxolane-2-carboxamide

C13H22ClNO2 — CID 106133729

IUPACN-[(4-chlorocyclohexyl)methyl]-5-methyloxolane-2-carboxamide
SMILESCC1CCC(C(=O)NCC2CCC(Cl)CC2)O1
InChIInChI=1S/C13H22ClNO2/c1-9-2-7-12(17-9)13(16)15-8-10-3-5-11(14)6-4-10/h9-12H,2-8H2,1H3,(H,15,16)
InChIKeyDSRNRAVKTSAHQU-UHFFFAOYSA-N
MW259.78 g/mol
LogP2.47
Rot. Bonds3

About N-[(4-chlorocyclohexyl)methyl]-5-methyloxolane-2-carboxamide

N-[(4-chlorocyclohexyl)methyl]-5-methyloxolane-2-carboxamide (PubChem CID 106133729) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is N-[(4-chlorocyclohexyl)methyl]-5-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorocyclohexyl)methyl]-5-methyloxolane-2-carboxamide
PubChem CID106133729
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC NameN-[(4-chlorocyclohexyl)methyl]-5-methyloxolane-2-carboxamide
SMILESCC1CCC(C(=O)NCC2CCC(Cl)CC2)O1
InChIInChI=1S/C13H22ClNO2/c1-9-2-7-12(17-9)13(16)15-8-10-3-5-11(14)6-4-10/h9-12H,2-8H2,1H3,(H,15,16)
InChIKeyDSRNRAVKTSAHQU-UHFFFAOYSA-N
XLogP2.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[(4-chlorocyclohexyl)methyl]-5-methyloxolane-2-carboxamide?
The IUPAC name of N-[(4-chlorocyclohexyl)methyl]-5-methyloxolane-2-carboxamide (CID 106133729) is N-[(4-chlorocyclohexyl)methyl]-5-methyloxolane-2-carboxamide.
What is the SMILES notation for N-[(4-chlorocyclohexyl)methyl]-5-methyloxolane-2-carboxamide?
The canonical SMILES for N-[(4-chlorocyclohexyl)methyl]-5-methyloxolane-2-carboxamide is CC1CCC(C(=O)NCC2CCC(Cl)CC2)O1.
What is the InChIKey of N-[(4-chlorocyclohexyl)methyl]-5-methyloxolane-2-carboxamide?
The InChIKey is DSRNRAVKTSAHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO2/c1-9-2-7-12(17-9)13(16)15-8-10-3-5-11(14)6-4-10/h9-12H,2-8H2,1H3,(H,15,16).
What are the key properties of N-[(4-chlorocyclohexyl)methyl]-5-methyloxolane-2-carboxamide?
N-[(4-chlorocyclohexyl)methyl]-5-methyloxolane-2-carboxamide has a molecular weight of 259.78 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorocyclohexyl)methyl]-5-methyloxolane-2-carboxamide is sourced from PubChem (CID 106133729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).