3,4-diisocyanophenol

C8H4N2O — CID 59946726

IUPAC3,4-diisocyanophenol
SMILES[C-]#[N+]c1ccc(O)cc1[N+]#[C-]
InChIInChI=1S/C8H4N2O/c1-9-7-4-3-6(11)5-8(7)10-2/h3-5,11H
InChIKeyMMXRDYXIBLBVQX-UHFFFAOYSA-N
MW144.13 g/mol
LogP2.49
Rot. Bonds

About 3,4-diisocyanophenol

3,4-diisocyanophenol (PubChem CID 59946726) has the molecular formula C8H4N2O and a molecular weight of 144.13 g/mol. Its IUPAC name is 3,4-diisocyanophenol.

Molecular Properties

Compound Name3,4-diisocyanophenol
PubChem CID59946726
Molecular FormulaC8H4N2O
Molecular Weight144.13 g/mol
Exact Mass144.03
IUPAC Name3,4-diisocyanophenol
SMILES[C-]#[N+]c1ccc(O)cc1[N+]#[C-]
InChIInChI=1S/C8H4N2O/c1-9-7-4-3-6(11)5-8(7)10-2/h3-5,11H
InChIKeyMMXRDYXIBLBVQX-UHFFFAOYSA-N
XLogP2.49
TPSA28.95 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-hydroperoxy-1,2-diisocyanobenzene
CID 168726190
4-tert-butyl-1,2-diisocyanobenzene
CID 59436684
4-(3-bromopropoxy)-2-fluoro-1-isocyanobenzene;3-fluoro-4-isocyanophenol
CID 160639199
10-isocyano-6H-[1]benzofuro[3,2-c]chromene-3,8-diol
CID 58586366
3,4-dimethylphenol;hydrofluoride
CID 163210270
triphenylene-2,6,10-triol
CID 19043276
1,2-diisocyano-4,5-bis(4-methylphenyl)benzene
CID 178078248
6-isocyanopyridin-3-ol
CID 46398147
3-fluoro-4-isocyanobenzenethiol
CID 140886409
7-hydroxyazulene-4-diazonium
CID 101012435
2-carboxy-4-hydroxybenzenediazonium
CID 86186589
benzene-1,4-diol;hydron
CID 137356428

Frequently Asked Questions

What is the IUPAC name of 3,4-diisocyanophenol?
The IUPAC name of 3,4-diisocyanophenol (CID 59946726) is 3,4-diisocyanophenol.
What is the SMILES notation for 3,4-diisocyanophenol?
The canonical SMILES for 3,4-diisocyanophenol is [C-]#[N+]c1ccc(O)cc1[N+]#[C-].
What is the InChIKey of 3,4-diisocyanophenol?
The InChIKey is MMXRDYXIBLBVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O/c1-9-7-4-3-6(11)5-8(7)10-2/h3-5,11H.
What are the key properties of 3,4-diisocyanophenol?
3,4-diisocyanophenol has a molecular weight of 144.13 g/mol, XLogP of 2.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diisocyanophenol is sourced from PubChem (CID 59946726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).