1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene

C16H12N2O2 — CID 7072

IUPAC1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene
SMILESCc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O
InChIInChI=1S/C16H12N2O2/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14/h3-8H,1-2H3
InChIKeyICLCCFKUSALICQ-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.91
Rot. Bonds3

About 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene

1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene (PubChem CID 7072) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene.

Molecular Properties

Compound Name1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene
PubChem CID7072
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene
SMILESCc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O
InChIInChI=1S/C16H12N2O2/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14/h3-8H,1-2H3
InChIKeyICLCCFKUSALICQ-UHFFFAOYSA-N
XLogP3.91
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.91
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

Toluene 2,4-Diisocyanate
CID 11443
Diphenylmethane diisocyanate
CID 7570
o-Tolidine
CID 8413
4,4'-Diamino-3,3'-dimethyldiphenylmethane
CID 13283
3,3',5,5'-Tetramethylbenzidine
CID 41206
3,3'-Dimethylbenzidine dihydrochloride
CID 108938
4-Methylphenyl isocyanate
CID 69325
2,6-Diisopropylphenyl isocyanate
CID 92259
2,4'-Diphenylmethane diisocyanate
CID 62593
3,3'-Dimethyldiphenyl methane-4,4'-diisocyanate
CID 61090
2-Tolyl isocyanate
CID 69194
Bis(2,6-diisopropylphenyl)carbodiimide
CID 75100

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene?
The IUPAC name of 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene (CID 7072) is 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene.
What is the SMILES notation for 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene?
The canonical SMILES for 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene is Cc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O.
What is the InChIKey of 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene?
The InChIKey is ICLCCFKUSALICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14/h3-8H,1-2H3.
What are the key properties of 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene?
1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene has a molecular weight of 264.28 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene is sourced from PubChem (CID 7072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).