isocyanic acid;(3-methylphenyl)-phenyldiazene

C15H14N4O2 — CID 88626155

IUPACisocyanic acid;(3-methylphenyl)-phenyldiazene
SMILESCc1cccc(/N=N/c2ccccc2)c1.N=C=O.N=C=O
InChIInChI=1S/C13H12N2.2CHNO/c1-11-6-5-9-13(10-11)15-14-12-7-3-2-4-8-12;2*2-1-3/h2-10H,1H3;2*2H/b15-14+;;
InChIKeyYAXTZFZNVHZFNG-NSKUCRDLSA-N
MW282.30 g/mol
LogP4.21
Rot. Bonds2

About isocyanic acid;(3-methylphenyl)-phenyldiazene

isocyanic acid;(3-methylphenyl)-phenyldiazene (PubChem CID 88626155) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is isocyanic acid;(3-methylphenyl)-phenyldiazene.

Molecular Properties

Compound Nameisocyanic acid;(3-methylphenyl)-phenyldiazene
PubChem CID88626155
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Nameisocyanic acid;(3-methylphenyl)-phenyldiazene
SMILESCc1cccc(/N=N/c2ccccc2)c1.N=C=O.N=C=O
InChIInChI=1S/C13H12N2.2CHNO/c1-11-6-5-9-13(10-11)15-14-12-7-3-2-4-8-12;2*2-1-3/h2-10H,1H3;2*2H/b15-14+;;
InChIKeyYAXTZFZNVHZFNG-NSKUCRDLSA-N
XLogP4.21
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 54.21
H-Bond Donors ≤ 52
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

isocyanic acid;methane;bis(1,3-xylene)
CID 173145941
isocyanic acid;methane;toluene
CID 175045827
1-isocyanato-3-methylbenzene;hydrate
CID 174282646
2,4,6-tris[(3-methylphenyl)diazenyl]benzene-1,3,5-triamine
CID 71410872
(3-isocyanatophenyl)-phenyldiazene
CID 44721094
(3-tert-butylphenyl)-phenyldiazene
CID 141467290
2-[2-hydroxy-5-[(3-methylphenyl)diazenyl]phenyl]acetic acid
CID 135843564
carbon dioxide;1,3-xylene
CID 160806691
isocyanatobenzene;isothiocyanic acid;toluene
CID 173099253
[3-(4-methylphenyl)sulfonylphenyl]-phenyldiazene
CID 162399692
[3-[(4-methylphenyl)diazenyl]phenyl]-phenylmethanone
CID 134953272
1-ethyl-3-methylbenzene;isocyanic acid
CID 88779668

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;(3-methylphenyl)-phenyldiazene?
The IUPAC name of isocyanic acid;(3-methylphenyl)-phenyldiazene (CID 88626155) is isocyanic acid;(3-methylphenyl)-phenyldiazene.
What is the SMILES notation for isocyanic acid;(3-methylphenyl)-phenyldiazene?
The canonical SMILES for isocyanic acid;(3-methylphenyl)-phenyldiazene is Cc1cccc(/N=N/c2ccccc2)c1.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;(3-methylphenyl)-phenyldiazene?
The InChIKey is YAXTZFZNVHZFNG-NSKUCRDLSA-N. The full InChI is InChI=1S/C13H12N2.2CHNO/c1-11-6-5-9-13(10-11)15-14-12-7-3-2-4-8-12;2*2-1-3/h2-10H,1H3;2*2H/b15-14+;;.
What are the key properties of isocyanic acid;(3-methylphenyl)-phenyldiazene?
isocyanic acid;(3-methylphenyl)-phenyldiazene has a molecular weight of 282.30 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;(3-methylphenyl)-phenyldiazene is sourced from PubChem (CID 88626155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).