1-isocyanato-2,3-diphenylbenzene

C19H13NO — CID 154092434

IUPAC1-isocyanato-2,3-diphenylbenzene
SMILESO=C=Nc1cccc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C19H13NO/c21-14-20-18-13-7-12-17(15-8-3-1-4-9-15)19(18)16-10-5-2-6-11-16/h1-13H
InChIKeyPAKQAZNBCCNPOC-UHFFFAOYSA-N
MW271.32 g/mol
LogP4.99
Rot. Bonds3

About 1-isocyanato-2,3-diphenylbenzene

1-isocyanato-2,3-diphenylbenzene (PubChem CID 154092434) has the molecular formula C19H13NO and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-isocyanato-2,3-diphenylbenzene.

Molecular Properties

Compound Name1-isocyanato-2,3-diphenylbenzene
PubChem CID154092434
Molecular FormulaC19H13NO
Molecular Weight271.32 g/mol
Exact Mass271.10
IUPAC Name1-isocyanato-2,3-diphenylbenzene
SMILESO=C=Nc1cccc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C19H13NO/c21-14-20-18-13-7-12-17(15-8-3-1-4-9-15)19(18)16-10-5-2-6-11-16/h1-13H
InChIKeyPAKQAZNBCCNPOC-UHFFFAOYSA-N
XLogP4.99
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate
CID 22152539
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
benzene;1,2-diisocyanatobenzene
CID 159551146
2,4-diisocyanato-1,3,5-triphenylbenzene
CID 175351835
1-isocyanato-4-phenylnaphthalene
CID 19844171
methyl 3-isocyanato-2-phenylbenzoate
CID 169355045
2-isocyanato-1-methyl-3,4-diphenylbenzene
CID 177311009
2-isocyanato-1-methyl-3-phenylbenzene
CID 141171995
2-isocyanato-3,4-diphenylfuran
CID 12587784
1,2-diisocyanatobenzene;ethene
CID 159765986
3-chloro-1,2-diisocyanato-4-phenylbenzene
CID 140997642
3-isocyanato-5-methyl-4-phenylpyridine
CID 83916756

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2,3-diphenylbenzene?
The IUPAC name of 1-isocyanato-2,3-diphenylbenzene (CID 154092434) is 1-isocyanato-2,3-diphenylbenzene.
What is the SMILES notation for 1-isocyanato-2,3-diphenylbenzene?
The canonical SMILES for 1-isocyanato-2,3-diphenylbenzene is O=C=Nc1cccc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-isocyanato-2,3-diphenylbenzene?
The InChIKey is PAKQAZNBCCNPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO/c21-14-20-18-13-7-12-17(15-8-3-1-4-9-15)19(18)16-10-5-2-6-11-16/h1-13H.
What are the key properties of 1-isocyanato-2,3-diphenylbenzene?
1-isocyanato-2,3-diphenylbenzene has a molecular weight of 271.32 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2,3-diphenylbenzene is sourced from PubChem (CID 154092434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).