1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene

C17H14N2O2 — CID 142766944

IUPAC1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene
SMILESCc1ccccc1Cc1ccc(N=C=O)c(N=C=O)c1C
InChIInChI=1S/C17H14N2O2/c1-12-5-3-4-6-14(12)9-15-7-8-16(18-10-20)17(13(15)2)19-11-21/h3-8H,9H2,1-2H3
InChIKeyZGSWJSYORYNGII-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.83
Rot. Bonds4

About 1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene

1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene (PubChem CID 142766944) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene.

Molecular Properties

Compound Name1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene
PubChem CID142766944
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene
SMILESCc1ccccc1Cc1ccc(N=C=O)c(N=C=O)c1C
InChIInChI=1S/C17H14N2O2/c1-12-5-3-4-6-14(12)9-15-7-8-16(18-10-20)17(13(15)2)19-11-21/h3-8H,9H2,1-2H3
InChIKeyZGSWJSYORYNGII-UHFFFAOYSA-N
XLogP3.83
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.83
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

2-isocyanato-1-[(2-isocyanato-3-methylphenyl)methyl]-3-methylbenzene
CID 22555873
1-[(2,3-diisocyanatophenyl)methyl]-2,3-diisocyanatobenzene
CID 11602399
3,4-diisocyanato-2-methylphenol
CID 23295090
2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene
CID 160769129
1-benzyl-4,5-diisocyanato-2-methylbenzene
CID 23166424
1-ethyl-2-isocyanatobenzene
CID 583486
1,2-diisocyanato-3,4-bis(isocyanatomethyl)benzene
CID 140845883
2-isocyanato-3-methylphenol
CID 45082878
1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene
CID 141346946
2,3-diisocyanato-1-methylnaphthalene
CID 54279520
1-benzyl-3,5-diisocyanato-2-methylbenzene
CID 88646280
1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene
CID 163476311

Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene?
The IUPAC name of 1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene (CID 142766944) is 1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene.
What is the SMILES notation for 1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene?
The canonical SMILES for 1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene is Cc1ccccc1Cc1ccc(N=C=O)c(N=C=O)c1C.
What is the InChIKey of 1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene?
The InChIKey is ZGSWJSYORYNGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-12-5-3-4-6-14(12)9-15-7-8-16(18-10-20)17(13(15)2)19-11-21/h3-8H,9H2,1-2H3.
What are the key properties of 1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene?
1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene has a molecular weight of 278.31 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene is sourced from PubChem (CID 142766944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).