N-(3-isocyanato-2,6-dimethylphenyl)acetamide

C11H12N2O2 — CID 169353390

IUPACN-(3-isocyanato-2,6-dimethylphenyl)acetamide
SMILESCC(=O)Nc1c(C)ccc(N=C=O)c1C
InChIInChI=1S/C11H12N2O2/c1-7-4-5-10(12-6-14)8(2)11(7)13-9(3)15/h4-5H,1-3H3,(H,13,15)
InChIKeyYQTLSFLKYBNEFN-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.23
Rot. Bonds2

About N-(3-isocyanato-2,6-dimethylphenyl)acetamide

N-(3-isocyanato-2,6-dimethylphenyl)acetamide (PubChem CID 169353390) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is N-(3-isocyanato-2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-(3-isocyanato-2,6-dimethylphenyl)acetamide
PubChem CID169353390
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC NameN-(3-isocyanato-2,6-dimethylphenyl)acetamide
SMILESCC(=O)Nc1c(C)ccc(N=C=O)c1C
InChIInChI=1S/C11H12N2O2/c1-7-4-5-10(12-6-14)8(2)11(7)13-9(3)15/h4-5H,1-3H3,(H,13,15)
InChIKeyYQTLSFLKYBNEFN-UHFFFAOYSA-N
XLogP2.23
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.23
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-2,4,6-trimethylphenyl)acetamide
CID 169354048
N-(3-iodo-2,6-dimethylphenyl)acetamide
CID 4608715
N-(2,6-dimethylphenyl)-2-isocyanatobenzamide
CID 169352742
N-[2-(diaminomethylideneamino)-6-methylphenyl]acetamide
CID 174333804
2-isocyanato-N,6-dimethylaniline
CID 169353339
(3-acetamido-2,4-dimethylphenyl)methyl acetate
CID 141195730
2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene
CID 88681911
3,4-diisocyanato-2-methylphenol
CID 23295090
1-isocyanato-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene
CID 154013616
tert-butyl N-(3-isocyanato-4-methylphenyl)carbamate
CID 71331875
N-(3,4-dimethylphenyl)-2-isocyanatobenzamide
CID 169352747
2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide
CID 169353501

Frequently Asked Questions

What is the IUPAC name of N-(3-isocyanato-2,6-dimethylphenyl)acetamide?
The IUPAC name of N-(3-isocyanato-2,6-dimethylphenyl)acetamide (CID 169353390) is N-(3-isocyanato-2,6-dimethylphenyl)acetamide.
What is the SMILES notation for N-(3-isocyanato-2,6-dimethylphenyl)acetamide?
The canonical SMILES for N-(3-isocyanato-2,6-dimethylphenyl)acetamide is CC(=O)Nc1c(C)ccc(N=C=O)c1C.
What is the InChIKey of N-(3-isocyanato-2,6-dimethylphenyl)acetamide?
The InChIKey is YQTLSFLKYBNEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-7-4-5-10(12-6-14)8(2)11(7)13-9(3)15/h4-5H,1-3H3,(H,13,15).
What are the key properties of N-(3-isocyanato-2,6-dimethylphenyl)acetamide?
N-(3-isocyanato-2,6-dimethylphenyl)acetamide has a molecular weight of 204.23 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isocyanato-2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 169353390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).