1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene

C17H14N2O2 — CID 141346946

IUPAC1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene
SMILESCc1ccccc1-c1c(C)c(C)cc(N=C=O)c1N=C=O
InChIInChI=1S/C17H14N2O2/c1-11-6-4-5-7-14(11)16-13(3)12(2)8-15(18-9-20)17(16)19-10-21/h4-8H,1-3H3
InChIKeyOHBLTXLAJROJLJ-UHFFFAOYSA-N
MW278.31 g/mol
LogP4.21
Rot. Bonds3

About 1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene

1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene (PubChem CID 141346946) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene.

Molecular Properties

Compound Name1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene
PubChem CID141346946
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene
SMILESCc1ccccc1-c1c(C)c(C)cc(N=C=O)c1N=C=O
InChIInChI=1S/C17H14N2O2/c1-11-6-4-5-7-14(11)16-13(3)12(2)8-15(18-9-20)17(16)19-10-21/h4-8H,1-3H3
InChIKeyOHBLTXLAJROJLJ-UHFFFAOYSA-N
XLogP4.21
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 54.21
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-4-(2-isocyanatophenyl)-2,3,5,6-tetramethylbenzene
CID 172817632
1,4-diisocyanato-2-(2-methylphenyl)benzene
CID 163207440
2,3-diisocyanato-1-methylnaphthalene
CID 54279520
2-isocyanato-1-methyl-3-phenylbenzene
CID 141171995
1,2,5-triisocyanato-3,4-dimethylbenzene
CID 87556627
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
(2,5-diisocyanato-3,6-dimethylphenyl) cyanate
CID 118067980
2,4-diisocyanato-1,3,5-triphenylbenzene
CID 175351835
3-isocyanato-1,2-dimethyl-4-phenylbenzene
CID 141258804
1-isocyanato-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene
CID 154013616
2-isocyanato-3-methylphenol
CID 45082878
2-isocyanato-1-methyl-3,4-diphenylbenzene
CID 177311009

Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene?
The IUPAC name of 1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene (CID 141346946) is 1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene.
What is the SMILES notation for 1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene?
The canonical SMILES for 1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene is Cc1ccccc1-c1c(C)c(C)cc(N=C=O)c1N=C=O.
What is the InChIKey of 1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene?
The InChIKey is OHBLTXLAJROJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-11-6-4-5-7-14(11)16-13(3)12(2)8-15(18-9-20)17(16)19-10-21/h4-8H,1-3H3.
What are the key properties of 1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene?
1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene has a molecular weight of 278.31 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene is sourced from PubChem (CID 141346946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).