(3-isocyanophenyl)methyl-(4-methylphenyl)diazene

C15H13N3 — CID 157276289

IUPAC(3-isocyanophenyl)methyl-(4-methylphenyl)diazene
SMILES[C-]#[N+]c1cccc(C/N=N/c2ccc(C)cc2)c1
InChIInChI=1S/C15H13N3/c1-12-6-8-14(9-7-12)18-17-11-13-4-3-5-15(10-13)16-2/h3-10H,11H2,1H3/b18-17+
InChIKeyHFYVAHZLKQVKEY-ISLYRVAYSA-N
MW235.29 g/mol
LogP4.83
Rot. Bonds3

About (3-isocyanophenyl)methyl-(4-methylphenyl)diazene

(3-isocyanophenyl)methyl-(4-methylphenyl)diazene (PubChem CID 157276289) has the molecular formula C15H13N3 and a molecular weight of 235.29 g/mol. Its IUPAC name is (3-isocyanophenyl)methyl-(4-methylphenyl)diazene.

Molecular Properties

Compound Name(3-isocyanophenyl)methyl-(4-methylphenyl)diazene
PubChem CID157276289
Molecular FormulaC15H13N3
Molecular Weight235.29 g/mol
Exact Mass235.11
IUPAC Name(3-isocyanophenyl)methyl-(4-methylphenyl)diazene
SMILES[C-]#[N+]c1cccc(C/N=N/c2ccc(C)cc2)c1
InChIInChI=1S/C15H13N3/c1-12-6-8-14(9-7-12)18-17-11-13-4-3-5-15(10-13)16-2/h3-10H,11H2,1H3/b18-17+
InChIKeyHFYVAHZLKQVKEY-ISLYRVAYSA-N
XLogP4.83
TPSA29.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methyl-phenyldiazene
CID 13049562
1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
CID 22983137
(3-methoxyphenyl)-[(3-methoxyphenyl)methyl]diazene
CID 157276293
1-isocyano-3-[2-(4-isocyanophenyl)ethyl]benzene
CID 162674831
1-(azidomethyl)-3-methylbenzene
CID 2736816
bis(4-methylphenyl)diazene
CID 10389
1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
CID 22983138
5-[(3-sulfophenyl)methyldiazenyl]benzene-1,3-disulfonic acid
CID 159194717
ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene
CID 90862604
4-[[(4-aminophenyl)diazenyl]methyl]aniline
CID 129142079
1-methyl-4-[3-(nitrosomethyl)phenoxy]benzene
CID 54002830
(4-methylphenyl)-naphthalen-1-yldiazene
CID 20700715

Frequently Asked Questions

What is the IUPAC name of (3-isocyanophenyl)methyl-(4-methylphenyl)diazene?
The IUPAC name of (3-isocyanophenyl)methyl-(4-methylphenyl)diazene (CID 157276289) is (3-isocyanophenyl)methyl-(4-methylphenyl)diazene.
What is the SMILES notation for (3-isocyanophenyl)methyl-(4-methylphenyl)diazene?
The canonical SMILES for (3-isocyanophenyl)methyl-(4-methylphenyl)diazene is [C-]#[N+]c1cccc(C/N=N/c2ccc(C)cc2)c1.
What is the InChIKey of (3-isocyanophenyl)methyl-(4-methylphenyl)diazene?
The InChIKey is HFYVAHZLKQVKEY-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H13N3/c1-12-6-8-14(9-7-12)18-17-11-13-4-3-5-15(10-13)16-2/h3-10H,11H2,1H3/b18-17+.
What are the key properties of (3-isocyanophenyl)methyl-(4-methylphenyl)diazene?
(3-isocyanophenyl)methyl-(4-methylphenyl)diazene has a molecular weight of 235.29 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isocyanophenyl)methyl-(4-methylphenyl)diazene is sourced from PubChem (CID 157276289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).