1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene

C15H10N2O2 — CID 7570

IUPAC1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
SMILESO=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2
InChIKeyUPMLOUAZCHDJJD-UHFFFAOYSA-N
MW250.26 g/mol
LogP3.21
Rot. Bonds4

About 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene

1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene (PubChem CID 7570) has the molecular formula C15H10N2O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene.

Molecular Properties

Compound Name1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
PubChem CID7570
Molecular FormulaC15H10N2O2
Molecular Weight250.26 g/mol
Exact Mass250.07
IUPAC Name1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
SMILESO=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2
InChIKeyUPMLOUAZCHDJJD-UHFFFAOYSA-N
XLogP3.21
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 53.21
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

4,4-Diaminodiphenylmethane
CID 7577
Toluene 2,4-Diisocyanate
CID 11443
Benzidine
CID 7111
4-Aminobiphenyl
CID 7102
Bitolylene diisocyanate
CID 7072
4-Methylphenyl isocyanate
CID 69325
4,4'-Diaminostilbene
CID 5284646
4,4'-Ethylenedianiline
CID 12138
2,4'-Diphenylmethane diisocyanate
CID 62593
3,3'-Dimethyldiphenyl methane-4,4'-diisocyanate
CID 61090
2-(4-Aminobenzyl)aniline
CID 14580
2-Tolyl isocyanate
CID 69194

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
The IUPAC name of 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene (CID 7570) is 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene.
What is the SMILES notation for 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
The canonical SMILES for 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene is O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
The InChIKey is UPMLOUAZCHDJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2.
What are the key properties of 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene?
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene has a molecular weight of 250.26 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene is sourced from PubChem (CID 7570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).