(4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene

C15H10N4O2 — CID 20549137

IUPAC(4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene
SMILESCc1cc(/N=N/c2ccc(N=C=O)cc2)ccc1N=C=O
InChIInChI=1S/C15H10N4O2/c1-11-8-14(6-7-15(11)17-10-21)19-18-13-4-2-12(3-5-13)16-9-20/h2-8H,1H3/b19-18+
InChIKeyCXKOCNLGXIBIPN-VHEBQXMUSA-N
MW278.27 g/mol
LogP4.35
Rot. Bonds4

About (4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene

(4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene (PubChem CID 20549137) has the molecular formula C15H10N4O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is (4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene.

Molecular Properties

Compound Name(4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene
PubChem CID20549137
Molecular FormulaC15H10N4O2
Molecular Weight278.27 g/mol
Exact Mass278.08
IUPAC Name(4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene
SMILESCc1cc(/N=N/c2ccc(N=C=O)cc2)ccc1N=C=O
InChIInChI=1S/C15H10N4O2/c1-11-8-14(6-7-15(11)17-10-21)19-18-13-4-2-12(3-5-13)16-9-20/h2-8H,1H3/b19-18+
InChIKeyCXKOCNLGXIBIPN-VHEBQXMUSA-N
XLogP4.35
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

Diphenylmethane diisocyanate
CID 7570
1,5-Naphthalene diisocyanate
CID 18503
Bitolylene diisocyanate
CID 7072
o-Aminoazotoluene
CID 7340
2,4'-Diphenylmethane diisocyanate
CID 62593
3,3'-Dimethyldiphenyl methane-4,4'-diisocyanate
CID 61090
Diphenylmethane-2,2'-diisocyanate
CID 62450
2-Tolyl isocyanate
CID 69194
m-Tolyl isocyanate
CID 69303
4-((o-Tolyl)azo)-o-toluidinium chloride
CID 16808
2,5-Dimethylphenyl isocyanate
CID 98605
Benzenamine, N,N'-methanetetraylbis(2-methyl-
CID 102025

Frequently Asked Questions

What is the IUPAC name of (4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene?
The IUPAC name of (4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene (CID 20549137) is (4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene.
What is the SMILES notation for (4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene?
The canonical SMILES for (4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene is Cc1cc(/N=N/c2ccc(N=C=O)cc2)ccc1N=C=O.
What is the InChIKey of (4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene?
The InChIKey is CXKOCNLGXIBIPN-VHEBQXMUSA-N. The full InChI is InChI=1S/C15H10N4O2/c1-11-8-14(6-7-15(11)17-10-21)19-18-13-4-2-12(3-5-13)16-9-20/h2-8H,1H3/b19-18+.
What are the key properties of (4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene?
(4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene has a molecular weight of 278.27 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene is sourced from PubChem (CID 20549137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).