2-isocyanato-N,6-dimethylaniline

C9H10N2O — CID 169353339

IUPAC2-isocyanato-N,6-dimethylaniline
SMILESCNc1c(C)cccc1N=C=O
InChIInChI=1S/C9H10N2O/c1-7-4-3-5-8(11-6-12)9(7)10-2/h3-5,10H,1-2H3
InChIKeyNBDIIQVBILTTGG-UHFFFAOYSA-N
MW162.19 g/mol
LogP2.00
Rot. Bonds2

About 2-isocyanato-N,6-dimethylaniline

2-isocyanato-N,6-dimethylaniline (PubChem CID 169353339) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 2-isocyanato-N,6-dimethylaniline.

Molecular Properties

Compound Name2-isocyanato-N,6-dimethylaniline
PubChem CID169353339
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name2-isocyanato-N,6-dimethylaniline
SMILESCNc1c(C)cccc1N=C=O
InChIInChI=1S/C9H10N2O/c1-7-4-3-5-8(11-6-12)9(7)10-2/h3-5,10H,1-2H3
InChIKeyNBDIIQVBILTTGG-UHFFFAOYSA-N
XLogP2.00
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 52.00
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-(2,6-dimethylphenyl)-2-isocyanatobenzamide
CID 169352742
2-butyl-1,3-diisocyanatobenzene
CID 87259034
1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene
CID 87528112
2-bromo-1,3-diisocyanatobenzene;ethane
CID 159499230
2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene
CID 22555873
3-isocyanato-7-methyl-1H-indole
CID 83914578
N-(3-isocyanato-2,6-dimethylphenyl)acetamide
CID 169353390
3-isocyanato-4-methyl-1H-indole
CID 83914581
2-isocyanato-3-methylphenol
CID 45082878
1-benzyl-4,5-diisocyanato-2-methylbenzene
CID 23166424
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene
CID 11602399

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-N,6-dimethylaniline?
The IUPAC name of 2-isocyanato-N,6-dimethylaniline (CID 169353339) is 2-isocyanato-N,6-dimethylaniline.
What is the SMILES notation for 2-isocyanato-N,6-dimethylaniline?
The canonical SMILES for 2-isocyanato-N,6-dimethylaniline is CNc1c(C)cccc1N=C=O.
What is the InChIKey of 2-isocyanato-N,6-dimethylaniline?
The InChIKey is NBDIIQVBILTTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-7-4-3-5-8(11-6-12)9(7)10-2/h3-5,10H,1-2H3.
What are the key properties of 2-isocyanato-N,6-dimethylaniline?
2-isocyanato-N,6-dimethylaniline has a molecular weight of 162.19 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-N,6-dimethylaniline is sourced from PubChem (CID 169353339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).