1-benzyl-3,5-diisocyanato-2-methylbenzene

C16H12N2O2 — CID 88646280

IUPAC1-benzyl-3,5-diisocyanato-2-methylbenzene
SMILESCc1c(Cc2ccccc2)cc(N=C=O)cc1N=C=O
InChIInChI=1S/C16H12N2O2/c1-12-14(7-13-5-3-2-4-6-13)8-15(17-10-19)9-16(12)18-11-20/h2-6,8-9H,7H2,1H3
InChIKeyIGKZYPIEUWASPE-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.52
Rot. Bonds4

About 1-benzyl-3,5-diisocyanato-2-methylbenzene

1-benzyl-3,5-diisocyanato-2-methylbenzene (PubChem CID 88646280) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-benzyl-3,5-diisocyanato-2-methylbenzene.

Molecular Properties

Compound Name1-benzyl-3,5-diisocyanato-2-methylbenzene
PubChem CID88646280
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name1-benzyl-3,5-diisocyanato-2-methylbenzene
SMILESCc1c(Cc2ccccc2)cc(N=C=O)cc1N=C=O
InChIInChI=1S/C16H12N2O2/c1-12-14(7-13-5-3-2-4-6-13)8-15(17-10-19)9-16(12)18-11-20/h2-6,8-9H,7H2,1H3
InChIKeyIGKZYPIEUWASPE-UHFFFAOYSA-N
XLogP3.52
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.52
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-benzyl-4,5-diisocyanato-2-methylbenzene
CID 23166424
2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene
CID 160769129
2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
CID 87329283
1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene
CID 22475763
2-ethyl-4-isocyanato-1-[(4-isocyanatophenyl)methyl]benzene
CID 88760403
1,4-dibenzyl-2,5-dimethylbenzene
CID 22920047
1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate
CID 21477409
ethane;1-isocyanato-4-(2-phenylethyl)benzene
CID 157152622
1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene
CID 142766944
1-(2-isocyanatophenyl)-2-phenylethanone
CID 169352495
benzene;1,2-diisocyanatobenzene
CID 159551146
(15N)isocyanatobenzene
CID 71309417

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-diisocyanato-2-methylbenzene?
The IUPAC name of 1-benzyl-3,5-diisocyanato-2-methylbenzene (CID 88646280) is 1-benzyl-3,5-diisocyanato-2-methylbenzene.
What is the SMILES notation for 1-benzyl-3,5-diisocyanato-2-methylbenzene?
The canonical SMILES for 1-benzyl-3,5-diisocyanato-2-methylbenzene is Cc1c(Cc2ccccc2)cc(N=C=O)cc1N=C=O.
What is the InChIKey of 1-benzyl-3,5-diisocyanato-2-methylbenzene?
The InChIKey is IGKZYPIEUWASPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c1-12-14(7-13-5-3-2-4-6-13)8-15(17-10-19)9-16(12)18-11-20/h2-6,8-9H,7H2,1H3.
What are the key properties of 1-benzyl-3,5-diisocyanato-2-methylbenzene?
1-benzyl-3,5-diisocyanato-2-methylbenzene has a molecular weight of 264.28 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-diisocyanato-2-methylbenzene is sourced from PubChem (CID 88646280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).