2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide

C12H13ClN2O2 — CID 82481590

IUPAC2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide
SMILESCOc1cc(C)c(CC(=O)NCC#N)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-8-5-11(17-2)10(13)6-9(8)7-12(16)15-4-3-14/h5-6H,4,7H2,1-2H3,(H,15,16)
InChIKeyZUGAFTWIXMNPRQ-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.84
Rot. Bonds4

About 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide

2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide (PubChem CID 82481590) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide
PubChem CID82481590
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide
SMILESCOc1cc(C)c(CC(=O)NCC#N)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-8-5-11(17-2)10(13)6-9(8)7-12(16)15-4-3-14/h5-6H,4,7H2,1-2H3,(H,15,16)
InChIKeyZUGAFTWIXMNPRQ-UHFFFAOYSA-N
XLogP1.84
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(cyanomethyl)-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)acetamide
CID 96665573
2-(5-chloro-4-methoxy-2-methylphenyl)-N-(3-methoxypropyl)acetamide
CID 110768709
N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-methylpropanamide
CID 110781864
N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-2-oxoacetamide
CID 115166223
2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile
CID 115131221
N-[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl]acetamide
CID 110788808
methyl 2-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]acetate
CID 115232874
methyl 3-(5-chloro-4-methoxy-2-methylphenyl)propanoate
CID 116927426
2-(2-chloro-6-methoxyphenyl)-N-(cyanomethyl)acetamide
CID 86815497
N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide
CID 96660716
3-(5-chloro-4-methoxy-2-methylphenyl)-N'-methylpropanehydrazide
CID 116846356
N-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutanecarboxamide
CID 110781882

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide?
The IUPAC name of 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide (CID 82481590) is 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide is COc1cc(C)c(CC(=O)NCC#N)cc1Cl.
What is the InChIKey of 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide?
The InChIKey is ZUGAFTWIXMNPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-8-5-11(17-2)10(13)6-9(8)7-12(16)15-4-3-14/h5-6H,4,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide?
2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide has a molecular weight of 252.70 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(cyanomethyl)acetamide is sourced from PubChem (CID 82481590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).