1-isocyanato-4-(2-isocyanatophenyl)-2,3,5,6-tetramethylbenzene

C18H16N2O2 — CID 172817632

IUPAC1-isocyanato-4-(2-isocyanatophenyl)-2,3,5,6-tetramethylbenzene
SMILESCc1c(C)c(-c2ccccc2N=C=O)c(C)c(C)c1N=C=O
InChIInChI=1S/C18H16N2O2/c1-11-13(3)18(20-10-22)14(4)12(2)17(11)15-7-5-6-8-16(15)19-9-21/h5-8H,1-4H3
InChIKeyTUCMRBJAEIFWNY-UHFFFAOYSA-N
MW292.34 g/mol
LogP4.52
Rot. Bonds3

About 1-isocyanato-4-(2-isocyanatophenyl)-2,3,5,6-tetramethylbenzene

1-isocyanato-4-(2-isocyanatophenyl)-2,3,5,6-tetramethylbenzene (PubChem CID 172817632) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-isocyanato-4-(2-isocyanatophenyl)-2,3,5,6-tetramethylbenzene.

Molecular Properties

Compound Name1-isocyanato-4-(2-isocyanatophenyl)-2,3,5,6-tetramethylbenzene
PubChem CID172817632
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name1-isocyanato-4-(2-isocyanatophenyl)-2,3,5,6-tetramethylbenzene
SMILESCc1c(C)c(-c2ccccc2N=C=O)c(C)c(C)c1N=C=O
InChIInChI=1S/C18H16N2O2/c1-11-13(3)18(20-10-22)14(4)12(2)17(11)15-7-5-6-8-16(15)19-9-21/h5-8H,1-4H3
InChIKeyTUCMRBJAEIFWNY-UHFFFAOYSA-N
XLogP4.52
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene
CID 141346946
benzene;1,2-diisocyanatobenzene
CID 159551146
1,2,5-triisocyanato-3,4-dimethylbenzene
CID 87556627
2-isocyanato-3-(2-isocyanatophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 87499024
1,2-diisocyanatobenzene;ethene
CID 159765986
3-(2-isocyanatophenyl)-5-methyl-1H-pyrazole
CID 169353469
1-isocyanato-2,3-diphenylbenzene
CID 154092434
1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate
CID 22152539
1-(2-isocyanatophenyl)-N-methylnaphthalen-2-amine
CID 175756205
2,3-diisocyanato-1-methylnaphthalene
CID 54279520
1,4-diisocyanato-2-(2-methylphenyl)benzene
CID 163207440

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-(2-isocyanatophenyl)-2,3,5,6-tetramethylbenzene?
The IUPAC name of 1-isocyanato-4-(2-isocyanatophenyl)-2,3,5,6-tetramethylbenzene (CID 172817632) is 1-isocyanato-4-(2-isocyanatophenyl)-2,3,5,6-tetramethylbenzene.
What is the SMILES notation for 1-isocyanato-4-(2-isocyanatophenyl)-2,3,5,6-tetramethylbenzene?
The canonical SMILES for 1-isocyanato-4-(2-isocyanatophenyl)-2,3,5,6-tetramethylbenzene is Cc1c(C)c(-c2ccccc2N=C=O)c(C)c(C)c1N=C=O.
What is the InChIKey of 1-isocyanato-4-(2-isocyanatophenyl)-2,3,5,6-tetramethylbenzene?
The InChIKey is TUCMRBJAEIFWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-11-13(3)18(20-10-22)14(4)12(2)17(11)15-7-5-6-8-16(15)19-9-21/h5-8H,1-4H3.
What are the key properties of 1-isocyanato-4-(2-isocyanatophenyl)-2,3,5,6-tetramethylbenzene?
1-isocyanato-4-(2-isocyanatophenyl)-2,3,5,6-tetramethylbenzene has a molecular weight of 292.34 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(2-isocyanatophenyl)-2,3,5,6-tetramethylbenzene is sourced from PubChem (CID 172817632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).