2-isocyanato-3,4-diphenylfuran

C17H11NO2 — CID 12587784

IUPAC2-isocyanato-3,4-diphenylfuran
SMILESO=C=Nc1occ(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C17H11NO2/c19-12-18-17-16(14-9-5-2-6-10-14)15(11-20-17)13-7-3-1-4-8-13/h1-11H
InChIKeyFIKAELDYMMEDFZ-UHFFFAOYSA-N
MW261.28 g/mol
LogP4.58
Rot. Bonds3

About 2-isocyanato-3,4-diphenylfuran

2-isocyanato-3,4-diphenylfuran (PubChem CID 12587784) has the molecular formula C17H11NO2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-isocyanato-3,4-diphenylfuran.

Molecular Properties

Compound Name2-isocyanato-3,4-diphenylfuran
PubChem CID12587784
Molecular FormulaC17H11NO2
Molecular Weight261.28 g/mol
Exact Mass261.08
IUPAC Name2-isocyanato-3,4-diphenylfuran
SMILESO=C=Nc1occ(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C17H11NO2/c19-12-18-17-16(14-9-5-2-6-10-14)15(11-20-17)13-7-3-1-4-8-13/h1-11H
InChIKeyFIKAELDYMMEDFZ-UHFFFAOYSA-N
XLogP4.58
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-isocyanato-2,3-diphenylbenzene
CID 154092434
2,4-diisocyanato-1,3,5-triphenylbenzene
CID 175351835
2-bromo-3,4-diphenylfuran
CID 141482587
2-isocyanato-1-methyl-3,4-diphenylbenzene
CID 177311009
1-isocyanato-4-phenylnaphthalene
CID 19844171
3-chloro-1,2-diisocyanato-4-phenylbenzene
CID 140997642
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
(3,4-diphenylfuran-2-yl)urea
CID 54111633
3,4-diisocyanato-6-phenylbenzene-1,2-diamine
CID 141306256
2-isocyanato-1-methyl-3-phenylbenzene
CID 141171995
1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate
CID 22152539
3-isocyanato-1,2-dimethyl-4-phenylbenzene
CID 141258804

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-3,4-diphenylfuran?
The IUPAC name of 2-isocyanato-3,4-diphenylfuran (CID 12587784) is 2-isocyanato-3,4-diphenylfuran.
What is the SMILES notation for 2-isocyanato-3,4-diphenylfuran?
The canonical SMILES for 2-isocyanato-3,4-diphenylfuran is O=C=Nc1occ(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-isocyanato-3,4-diphenylfuran?
The InChIKey is FIKAELDYMMEDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO2/c19-12-18-17-16(14-9-5-2-6-10-14)15(11-20-17)13-7-3-1-4-8-13/h1-11H.
What are the key properties of 2-isocyanato-3,4-diphenylfuran?
2-isocyanato-3,4-diphenylfuran has a molecular weight of 261.28 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-3,4-diphenylfuran is sourced from PubChem (CID 12587784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).