2-isocyanato-1-methyl-3,4-diphenylbenzene

C20H15NO — CID 177311009

IUPAC2-isocyanato-1-methyl-3,4-diphenylbenzene
SMILESCc1ccc(-c2ccccc2)c(-c2ccccc2)c1N=C=O
InChIInChI=1S/C20H15NO/c1-15-12-13-18(16-8-4-2-5-9-16)19(20(15)21-14-22)17-10-6-3-7-11-17/h2-13H,1H3
InChIKeyLWHRKMLPIVIIPQ-UHFFFAOYSA-N
MW285.35 g/mol
LogP5.30
Rot. Bonds3

About 2-isocyanato-1-methyl-3,4-diphenylbenzene

2-isocyanato-1-methyl-3,4-diphenylbenzene (PubChem CID 177311009) has the molecular formula C20H15NO and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-isocyanato-1-methyl-3,4-diphenylbenzene.

Molecular Properties

Compound Name2-isocyanato-1-methyl-3,4-diphenylbenzene
PubChem CID177311009
Molecular FormulaC20H15NO
Molecular Weight285.35 g/mol
Exact Mass285.12
IUPAC Name2-isocyanato-1-methyl-3,4-diphenylbenzene
SMILESCc1ccc(-c2ccccc2)c(-c2ccccc2)c1N=C=O
InChIInChI=1S/C20H15NO/c1-15-12-13-18(16-8-4-2-5-9-16)19(20(15)21-14-22)17-10-6-3-7-11-17/h2-13H,1H3
InChIKeyLWHRKMLPIVIIPQ-UHFFFAOYSA-N
XLogP5.30
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.35
LogP ≤ 55.30
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

3-isocyanato-1,2-dimethyl-4-phenylbenzene
CID 141258804
2-isocyanato-1-methyl-3-phenylbenzene
CID 141171995
2,4-diisocyanato-1,3,5-triphenylbenzene
CID 175351835
1-isocyanato-2,3-diphenylbenzene
CID 154092434
3-isocyanato-5-methyl-4-phenylpyridine
CID 83916756
3-chloro-1,2-diisocyanato-4-phenylbenzene
CID 140997642
2-isocyanato-3,4-diphenylfuran
CID 12587784
1,4-bis(4-methylphenyl)-2,3-diphenylbenzene
CID 123305097
1-methyl-4,8-diphenylazulene
CID 86056773
1,2-bis(isocyanatomethyl)-3,4-diphenylbenzene
CID 154230198
1-isocyanato-4-phenylnaphthalene
CID 19844171
1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate
CID 22152539

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-methyl-3,4-diphenylbenzene?
The IUPAC name of 2-isocyanato-1-methyl-3,4-diphenylbenzene (CID 177311009) is 2-isocyanato-1-methyl-3,4-diphenylbenzene.
What is the SMILES notation for 2-isocyanato-1-methyl-3,4-diphenylbenzene?
The canonical SMILES for 2-isocyanato-1-methyl-3,4-diphenylbenzene is Cc1ccc(-c2ccccc2)c(-c2ccccc2)c1N=C=O.
What is the InChIKey of 2-isocyanato-1-methyl-3,4-diphenylbenzene?
The InChIKey is LWHRKMLPIVIIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO/c1-15-12-13-18(16-8-4-2-5-9-16)19(20(15)21-14-22)17-10-6-3-7-11-17/h2-13H,1H3.
What are the key properties of 2-isocyanato-1-methyl-3,4-diphenylbenzene?
2-isocyanato-1-methyl-3,4-diphenylbenzene has a molecular weight of 285.35 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-methyl-3,4-diphenylbenzene is sourced from PubChem (CID 177311009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).