1-isocyanato-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene

C18H16N2O2 — CID 154013616

IUPAC1-isocyanato-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene
SMILESCc1cc(N=C=O)cc(-c2c(C)ccc(N=C=O)c2C)c1C
InChIInChI=1S/C18H16N2O2/c1-11-5-6-17(20-10-22)14(4)18(11)16-8-15(19-9-21)7-12(2)13(16)3/h5-8H,1-4H3
InChIKeyVLVXIHJNDHTPNO-UHFFFAOYSA-N
MW292.34 g/mol
LogP4.52
Rot. Bonds3

About 1-isocyanato-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene

1-isocyanato-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene (PubChem CID 154013616) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-isocyanato-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-isocyanato-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene
PubChem CID154013616
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name1-isocyanato-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene
SMILESCc1cc(N=C=O)cc(-c2c(C)ccc(N=C=O)c2C)c1C
InChIInChI=1S/C18H16N2O2/c1-11-5-6-17(20-10-22)14(4)18(11)16-8-15(19-9-21)7-12(2)13(16)3/h5-8H,1-4H3
InChIKeyVLVXIHJNDHTPNO-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

(4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene
CID 20549137
2,4-diisocyanato-1-methylbenzene;hydron
CID 174698071
1,4-diisocyanato-2-(2-methylphenyl)benzene
CID 163207440
zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-)
CID 162119581
1-isocyanato-4-(4-isocyanatophenyl)-2,3-dimethylbenzene
CID 19430627
2,4-diisocyanato-1-methylbenzene;isocyanic acid
CID 87867376
2-bromo-5-isocyanato-1,3-dimethylbenzene
CID 86672765
1-isocyanato-4-(4-isocyanatophenyl)-2-methylbenzene
CID 89251448
2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene
CID 88681911
2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
CID 87329283
1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene
CID 141346946
2,4-diisocyanato-1-methylbenzene;methylideneurea
CID 160514739

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene?
The IUPAC name of 1-isocyanato-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene (CID 154013616) is 1-isocyanato-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene.
What is the SMILES notation for 1-isocyanato-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene?
The canonical SMILES for 1-isocyanato-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene is Cc1cc(N=C=O)cc(-c2c(C)ccc(N=C=O)c2C)c1C.
What is the InChIKey of 1-isocyanato-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene?
The InChIKey is VLVXIHJNDHTPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-11-5-6-17(20-10-22)14(4)18(11)16-8-15(19-9-21)7-12(2)13(16)3/h5-8H,1-4H3.
What are the key properties of 1-isocyanato-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene?
1-isocyanato-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene 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-3-(5-isocyanato-2,3-dimethylphenyl)-2,4-dimethylbenzene is sourced from PubChem (CID 154013616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).