N-(3-isocyanato-2,4,6-trimethylphenyl)acetamide

C12H14N2O2 — CID 169354048

IUPACN-(3-isocyanato-2,4,6-trimethylphenyl)acetamide
SMILESCC(=O)Nc1c(C)cc(C)c(N=C=O)c1C
InChIInChI=1S/C12H14N2O2/c1-7-5-8(2)12(14-10(4)16)9(3)11(7)13-6-15/h5H,1-4H3,(H,14,16)
InChIKeyVFDQSHZOCSODEZ-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.54
Rot. Bonds2

About N-(3-isocyanato-2,4,6-trimethylphenyl)acetamide

N-(3-isocyanato-2,4,6-trimethylphenyl)acetamide (PubChem CID 169354048) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is N-(3-isocyanato-2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound NameN-(3-isocyanato-2,4,6-trimethylphenyl)acetamide
PubChem CID169354048
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC NameN-(3-isocyanato-2,4,6-trimethylphenyl)acetamide
SMILESCC(=O)Nc1c(C)cc(C)c(N=C=O)c1C
InChIInChI=1S/C12H14N2O2/c1-7-5-8(2)12(14-10(4)16)9(3)11(7)13-6-15/h5H,1-4H3,(H,14,16)
InChIKeyVFDQSHZOCSODEZ-UHFFFAOYSA-N
XLogP2.54
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(3-isocyanato-2,6-dimethylphenyl)acetamide
CID 169353390
2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene
CID 15407762
N-(3-hydrazinyl-2,4,6-trimethylphenyl)acetamide
CID 54220415
ethyl 2-amino-2-oxoacetate;2-isocyanato-1,3,4,5-tetramethylbenzene
CID 90805518
2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid
CID 175972190
N-(4-chloro-2,6-dimethylphenyl)acetamide;ethane
CID 156737682
N-[4-(hydroxymethyl)-2,6-dimethylphenyl]acetamide
CID 168944592
N-(3-bromo-4-methoxy-2,6-dimethylphenyl)acetamide
CID 155615406
5-chloro-2-isocyanato-3-methylbenzoic acid
CID 169355726
5-chloro-1-fluoro-2-isocyanato-3-methylbenzene
CID 54334520
N-(3-benzamido-2,4,6-trimethylphenyl)benzamide
CID 5084961
N-(4-methoxy-2,6-dimethylphenyl)acetamide
CID 5268765

Frequently Asked Questions

What is the IUPAC name of N-(3-isocyanato-2,4,6-trimethylphenyl)acetamide?
The IUPAC name of N-(3-isocyanato-2,4,6-trimethylphenyl)acetamide (CID 169354048) is N-(3-isocyanato-2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for N-(3-isocyanato-2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for N-(3-isocyanato-2,4,6-trimethylphenyl)acetamide is CC(=O)Nc1c(C)cc(C)c(N=C=O)c1C.
What is the InChIKey of N-(3-isocyanato-2,4,6-trimethylphenyl)acetamide?
The InChIKey is VFDQSHZOCSODEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-7-5-8(2)12(14-10(4)16)9(3)11(7)13-6-15/h5H,1-4H3,(H,14,16).
What are the key properties of N-(3-isocyanato-2,4,6-trimethylphenyl)acetamide?
N-(3-isocyanato-2,4,6-trimethylphenyl)acetamide has a molecular weight of 218.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isocyanato-2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 169354048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).