N-[(1R,2S)-2-chloro-4-methylcyclohexyl]acetamide

C9H16ClNO — CID 166978311

IUPACN-[(1R,2S)-2-chloro-4-methylcyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1CCC(C)C[C@@H]1Cl
InChIInChI=1S/C9H16ClNO/c1-6-3-4-9(8(10)5-6)11-7(2)12/h6,8-9H,3-5H2,1-2H3,(H,11,12)/t6?,8-,9+/m0/s1
InChIKeyUPVUTBLWLXAGAJ-TWSLBNPLSA-N
MW189.69 g/mol
LogP1.92
Rot. Bonds1

About N-[(1R,2S)-2-chloro-4-methylcyclohexyl]acetamide

N-[(1R,2S)-2-chloro-4-methylcyclohexyl]acetamide (PubChem CID 166978311) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is N-[(1R,2S)-2-chloro-4-methylcyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-chloro-4-methylcyclohexyl]acetamide
PubChem CID166978311
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC NameN-[(1R,2S)-2-chloro-4-methylcyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1CCC(C)C[C@@H]1Cl
InChIInChI=1S/C9H16ClNO/c1-6-3-4-9(8(10)5-6)11-7(2)12/h6,8-9H,3-5H2,1-2H3,(H,11,12)/t6?,8-,9+/m0/s1
InChIKeyUPVUTBLWLXAGAJ-TWSLBNPLSA-N
XLogP1.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(1R,2S)-2-chloro-4-methylcyclohexyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-chloro-4-methylcyclohexyl]acetamide?
The IUPAC name of N-[(1R,2S)-2-chloro-4-methylcyclohexyl]acetamide (CID 166978311) is N-[(1R,2S)-2-chloro-4-methylcyclohexyl]acetamide.
What is the SMILES notation for N-[(1R,2S)-2-chloro-4-methylcyclohexyl]acetamide?
The canonical SMILES for N-[(1R,2S)-2-chloro-4-methylcyclohexyl]acetamide is CC(=O)N[C@@H]1CCC(C)C[C@@H]1Cl.
What is the InChIKey of N-[(1R,2S)-2-chloro-4-methylcyclohexyl]acetamide?
The InChIKey is UPVUTBLWLXAGAJ-TWSLBNPLSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-6-3-4-9(8(10)5-6)11-7(2)12/h6,8-9H,3-5H2,1-2H3,(H,11,12)/t6?,8-,9+/m0/s1.
What are the key properties of N-[(1R,2S)-2-chloro-4-methylcyclohexyl]acetamide?
N-[(1R,2S)-2-chloro-4-methylcyclohexyl]acetamide has a molecular weight of 189.69 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-chloro-4-methylcyclohexyl]acetamide is sourced from PubChem (CID 166978311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).