1-benzyl-4,5-diisocyanato-2-methylbenzene

C16H12N2O2 — CID 23166424

IUPAC1-benzyl-4,5-diisocyanato-2-methylbenzene
SMILESCc1cc(N=C=O)c(N=C=O)cc1Cc1ccccc1
InChIInChI=1S/C16H12N2O2/c1-12-7-15(17-10-19)16(18-11-20)9-14(12)8-13-5-3-2-4-6-13/h2-7,9H,8H2,1H3
InChIKeyGKIOYUWWEKLYDT-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.52
Rot. Bonds4

About 1-benzyl-4,5-diisocyanato-2-methylbenzene

1-benzyl-4,5-diisocyanato-2-methylbenzene (PubChem CID 23166424) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-benzyl-4,5-diisocyanato-2-methylbenzene.

Molecular Properties

Compound Name1-benzyl-4,5-diisocyanato-2-methylbenzene
PubChem CID23166424
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name1-benzyl-4,5-diisocyanato-2-methylbenzene
SMILESCc1cc(N=C=O)c(N=C=O)cc1Cc1ccccc1
InChIInChI=1S/C16H12N2O2/c1-12-7-15(17-10-19)16(18-11-20)9-14(12)8-13-5-3-2-4-6-13/h2-7,9H,8H2,1H3
InChIKeyGKIOYUWWEKLYDT-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'}

Analyze 1-benzyl-4,5-diisocyanato-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3,5-diisocyanato-2-methylbenzene
CID 88646280
1,4-dibenzyl-2,5-dimethylbenzene
CID 22920047
4-benzyl-5-methylbenzene-1,2-diol
CID 146645349
2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene
CID 160769129
2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
CID 87329283
1,4-dimethyl-2,5-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene
CID 101132301
1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene
CID 142766944
benzene;1,2-diisocyanatobenzene
CID 159551146
1-benzyl-2,3-diisocyanato-4-methoxybenzene
CID 141035401
4-benzyl-3-methylaniline
CID 12846586
2-benzyl-3-isocyanatopyridine
CID 112716916
chloro-tris(2,4-dibenzyl-5-methylphenyl)silane
CID 88962437

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4,5-diisocyanato-2-methylbenzene?
The IUPAC name of 1-benzyl-4,5-diisocyanato-2-methylbenzene (CID 23166424) is 1-benzyl-4,5-diisocyanato-2-methylbenzene.
What is the SMILES notation for 1-benzyl-4,5-diisocyanato-2-methylbenzene?
The canonical SMILES for 1-benzyl-4,5-diisocyanato-2-methylbenzene is Cc1cc(N=C=O)c(N=C=O)cc1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4,5-diisocyanato-2-methylbenzene?
The InChIKey is GKIOYUWWEKLYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c1-12-7-15(17-10-19)16(18-11-20)9-14(12)8-13-5-3-2-4-6-13/h2-7,9H,8H2,1H3.
What are the key properties of 1-benzyl-4,5-diisocyanato-2-methylbenzene?
1-benzyl-4,5-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-4,5-diisocyanato-2-methylbenzene is sourced from PubChem (CID 23166424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).