N-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide

C12H17ClN2O2 — CID 114304118

IUPACN-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide
SMILESCC1CCCC(CCl)(NC(=O)c2ccon2)C1
InChIInChI=1S/C12H17ClN2O2/c1-9-3-2-5-12(7-9,8-13)14-11(16)10-4-6-17-15-10/h4,6,9H,2-3,5,7-8H2,1H3,(H,14,16)
InChIKeyOEJUZMRFEYOQCR-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.59
Rot. Bonds3

About N-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide

N-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide (PubChem CID 114304118) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is N-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide
PubChem CID114304118
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC NameN-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide
SMILESCC1CCCC(CCl)(NC(=O)c2ccon2)C1
InChIInChI=1S/C12H17ClN2O2/c1-9-3-2-5-12(7-9,8-13)14-11(16)10-4-6-17-15-10/h4,6,9H,2-3,5,7-8H2,1H3,(H,14,16)
InChIKeyOEJUZMRFEYOQCR-UHFFFAOYSA-N
XLogP2.59
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.59
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 N-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide (CID 114304118) is N-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide is CC1CCCC(CCl)(NC(=O)c2ccon2)C1.
What is the InChIKey of N-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide?
The InChIKey is OEJUZMRFEYOQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-9-3-2-5-12(7-9,8-13)14-11(16)10-4-6-17-15-10/h4,6,9H,2-3,5,7-8H2,1H3,(H,14,16).
What are the key properties of N-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide?
N-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide has a molecular weight of 256.73 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-3-methylcyclohexyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 114304118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).