5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide

C21H15N3O3 — CID 169354728

IUPAC5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
SMILESO=C=Nc1cc(C(=O)Nc2ccccc2)cc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C21H15N3O3/c25-14-22-19-12-15(20(26)23-17-7-3-1-4-8-17)11-16(13-19)21(27)24-18-9-5-2-6-10-18/h1-13H,(H,23,26)(H,24,27)
InChIKeyGRKYRVMOOSXWMQ-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.16
Rot. Bonds5

About 5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide

5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide (PubChem CID 169354728) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
PubChem CID169354728
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
SMILESO=C=Nc1cc(C(=O)Nc2ccccc2)cc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C21H15N3O3/c25-14-22-19-12-15(20(26)23-17-7-3-1-4-8-17)11-16(13-19)21(27)24-18-9-5-2-6-10-18/h1-13H,(H,23,26)(H,24,27)
InChIKeyGRKYRVMOOSXWMQ-UHFFFAOYSA-N
XLogP4.16
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-isocyanato-N-(4-methylphenyl)benzamide
CID 169353489
5-acetyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 144544324
3-isocyanato-4-methoxy-N-phenylbenzamide
CID 169352067
3,5-dibenzamido-N-phenylbenzamide
CID 17340966
3-chloro-N-(4-isocyanatophenyl)benzamide
CID 169354497
molecular hydrogen;N-phenylbenzamide
CID 145238042
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
[4-[[3,5-bis[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoyl]amino]phenyl] phenyl carbonate
CID 118047320
5-(furan-2-yl)-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 168527471
1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide
CID 168609387
ethane;N-phenyl-4-phenyldiazenylbenzamide
CID 159586308
N,2,6-triphenylpyrylium-4-carboxamide
CID 2751530

Frequently Asked Questions

What is the IUPAC name of 5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide?
The IUPAC name of 5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide (CID 169354728) is 5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide?
The canonical SMILES for 5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide is O=C=Nc1cc(C(=O)Nc2ccccc2)cc(C(=O)Nc2ccccc2)c1.
What is the InChIKey of 5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide?
The InChIKey is GRKYRVMOOSXWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c25-14-22-19-12-15(20(26)23-17-7-3-1-4-8-17)11-16(13-19)21(27)24-18-9-5-2-6-10-18/h1-13H,(H,23,26)(H,24,27).
What are the key properties of 5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide?
5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide has a molecular weight of 357.37 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 169354728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).