(3-isocyanatophenyl)-phenyldiazene

C13H9N3O — CID 44721094

IUPAC(3-isocyanatophenyl)-phenyldiazene
SMILESO=C=Nc1cccc(/N=N/c2ccccc2)c1
InChIInChI=1S/C13H9N3O/c17-10-14-12-7-4-8-13(9-12)16-15-11-5-2-1-3-6-11/h1-9H/b16-15+
InChIKeyCCEDADTUQLIVIW-FOCLMDBBSA-N
MW223.24 g/mol
LogP4.07
Rot. Bonds3

About (3-isocyanatophenyl)-phenyldiazene

(3-isocyanatophenyl)-phenyldiazene (PubChem CID 44721094) has the molecular formula C13H9N3O and a molecular weight of 223.24 g/mol. Its IUPAC name is (3-isocyanatophenyl)-phenyldiazene.

Molecular Properties

Compound Name(3-isocyanatophenyl)-phenyldiazene
PubChem CID44721094
Molecular FormulaC13H9N3O
Molecular Weight223.24 g/mol
Exact Mass223.07
IUPAC Name(3-isocyanatophenyl)-phenyldiazene
SMILESO=C=Nc1cccc(/N=N/c2ccccc2)c1
InChIInChI=1S/C13H9N3O/c17-10-14-12-7-4-8-13(9-12)16-15-11-5-2-1-3-6-11/h1-9H/b16-15+
InChIKeyCCEDADTUQLIVIW-FOCLMDBBSA-N
XLogP4.07
TPSA54.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(15N)isocyanatobenzene
CID 71309417
bis(3-isocyanatophenyl)-diphenylsilane
CID 13249368
(2,3-diisocyanatophenyl)-phenyldiazene
CID 141212321
(3-isocyanatophenyl)-trimethylsilane
CID 88673321
isocyanatobenzene;methylsulfanylmethane
CID 160823908
1-isocyanato-3-methylbenzene;hydrate
CID 174282646
benzene;ethane;isocyanatobenzene;propane
CID 158706801
1-tert-butyl-3-isocyanatobenzene
CID 22311124
3-isocyanatobenzonitrile
CID 2733315
1-isocyanato-3-(phenoxymethyl)benzene
CID 18525913
1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane
CID 160975512
2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
CID 87329283

Frequently Asked Questions

What is the IUPAC name of (3-isocyanatophenyl)-phenyldiazene?
The IUPAC name of (3-isocyanatophenyl)-phenyldiazene (CID 44721094) is (3-isocyanatophenyl)-phenyldiazene.
What is the SMILES notation for (3-isocyanatophenyl)-phenyldiazene?
The canonical SMILES for (3-isocyanatophenyl)-phenyldiazene is O=C=Nc1cccc(/N=N/c2ccccc2)c1.
What is the InChIKey of (3-isocyanatophenyl)-phenyldiazene?
The InChIKey is CCEDADTUQLIVIW-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H9N3O/c17-10-14-12-7-4-8-13(9-12)16-15-11-5-2-1-3-6-11/h1-9H/b16-15+.
What are the key properties of (3-isocyanatophenyl)-phenyldiazene?
(3-isocyanatophenyl)-phenyldiazene has a molecular weight of 223.24 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isocyanatophenyl)-phenyldiazene is sourced from PubChem (CID 44721094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).