N-(2,6-dimethylphenyl)-2-isocyanatobenzamide

C16H14N2O2 — CID 169352742

IUPACN-(2,6-dimethylphenyl)-2-isocyanatobenzamide
SMILESCc1cccc(C)c1NC(=O)c1ccccc1N=C=O
InChIInChI=1S/C16H14N2O2/c1-11-6-5-7-12(2)15(11)18-16(20)13-8-3-4-9-14(13)17-10-19/h3-9H,1-2H3,(H,18,20)
InChIKeyLLTDZEIEQIBCMB-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.52
Rot. Bonds3

About N-(2,6-dimethylphenyl)-2-isocyanatobenzamide

N-(2,6-dimethylphenyl)-2-isocyanatobenzamide (PubChem CID 169352742) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-isocyanatobenzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-isocyanatobenzamide
PubChem CID169352742
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC NameN-(2,6-dimethylphenyl)-2-isocyanatobenzamide
SMILESCc1cccc(C)c1NC(=O)c1ccccc1N=C=O
InChIInChI=1S/C16H14N2O2/c1-11-6-5-7-12(2)15(11)18-16(20)13-8-3-4-9-14(13)17-10-19/h3-9H,1-2H3,(H,18,20)
InChIKeyLLTDZEIEQIBCMB-UHFFFAOYSA-N
XLogP3.52
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.52
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-(3,4-dimethylphenyl)-2-isocyanatobenzamide
CID 169352747
N-(3,5-dimethylphenyl)-2-isocyanatobenzamide
CID 169354556
N-(2,6-dimethylphenyl)-2-fluorobenzamide
CID 4097270
2-isocyanato-N,6-dimethylaniline
CID 169353339
2-fluoro-N-(2-fluoro-6-methylphenyl)benzamide
CID 115909344
2,3-dimethyl-N-(2,4,6-trimethylphenyl)benzamide
CID 8760033
1,2-diisocyanatobenzene;ethene
CID 159765986
N-(2,6-dimethylphenyl)-9-oxofluorene-1-carboxamide
CID 11558929
5-chloro-N-(2,6-dimethylphenyl)naphthalene-1-carboxamide
CID 2993699
benzene;1,2-diisocyanatobenzene
CID 159551146
(2-isocyanatophenyl)carbamic acid;hydrochloride
CID 88747466
N-(3-isocyanato-2,6-dimethylphenyl)acetamide
CID 169353390

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-isocyanatobenzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-isocyanatobenzamide (CID 169352742) is N-(2,6-dimethylphenyl)-2-isocyanatobenzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-isocyanatobenzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-isocyanatobenzamide is Cc1cccc(C)c1NC(=O)c1ccccc1N=C=O.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-isocyanatobenzamide?
The InChIKey is LLTDZEIEQIBCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-11-6-5-7-12(2)15(11)18-16(20)13-8-3-4-9-14(13)17-10-19/h3-9H,1-2H3,(H,18,20).
What are the key properties of N-(2,6-dimethylphenyl)-2-isocyanatobenzamide?
N-(2,6-dimethylphenyl)-2-isocyanatobenzamide has a molecular weight of 266.30 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-isocyanatobenzamide is sourced from PubChem (CID 169352742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).