1-(2-isocyanatophenyl)-2-phenylethanone

C15H11NO2 — CID 169352495

IUPAC1-(2-isocyanatophenyl)-2-phenylethanone
SMILESO=C=Nc1ccccc1C(=O)Cc1ccccc1
InChIInChI=1S/C15H11NO2/c17-11-16-14-9-5-4-8-13(14)15(18)10-12-6-2-1-3-7-12/h1-9H,10H2
InChIKeyWHOWUTMSSICRJQ-UHFFFAOYSA-N
MW237.26 g/mol
LogP3.08
Rot. Bonds4

About 1-(2-isocyanatophenyl)-2-phenylethanone

1-(2-isocyanatophenyl)-2-phenylethanone (PubChem CID 169352495) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 1-(2-isocyanatophenyl)-2-phenylethanone.

Molecular Properties

Compound Name1-(2-isocyanatophenyl)-2-phenylethanone
PubChem CID169352495
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Name1-(2-isocyanatophenyl)-2-phenylethanone
SMILESO=C=Nc1ccccc1C(=O)Cc1ccccc1
InChIInChI=1S/C15H11NO2/c17-11-16-14-9-5-4-8-13(14)15(18)10-12-6-2-1-3-7-12/h1-9H,10H2
InChIKeyWHOWUTMSSICRJQ-UHFFFAOYSA-N
XLogP3.08
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 53.08
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

2-isocyanatobenzamide
CID 86757594
benzene;1,2-diisocyanatobenzene
CID 159551146
1-[2-(1-aminoethyl)phenyl]-2-phenylethanone
CID 68934051
2-isocyanato-N-(pyridin-3-ylmethyl)benzamide
CID 169352552
N-tert-butyl-2-(2-phenylacetyl)benzamide
CID 15197823
(4-bromophenyl)-(2-isocyanatophenyl)methanone
CID 71481784
1-ethyl-2-isocyanatobenzene
CID 583486
1,2-diisocyanatobenzene;ethene
CID 159765986
1-(2-diphenylphosphanylphenyl)-2-phenylethanone
CID 59804946
1-(2-amino-3-methylphenyl)-2-phenylethanone
CID 68579137
(2-isocyanatophenyl)carbamic acid;hydrochloride
CID 88747466
1-[4-hydroxy-2-(2-phenylacetyl)phenyl]-2-phenylethanone
CID 59088943

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanatophenyl)-2-phenylethanone?
The IUPAC name of 1-(2-isocyanatophenyl)-2-phenylethanone (CID 169352495) is 1-(2-isocyanatophenyl)-2-phenylethanone.
What is the SMILES notation for 1-(2-isocyanatophenyl)-2-phenylethanone?
The canonical SMILES for 1-(2-isocyanatophenyl)-2-phenylethanone is O=C=Nc1ccccc1C(=O)Cc1ccccc1.
What is the InChIKey of 1-(2-isocyanatophenyl)-2-phenylethanone?
The InChIKey is WHOWUTMSSICRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2/c17-11-16-14-9-5-4-8-13(14)15(18)10-12-6-2-1-3-7-12/h1-9H,10H2.
What are the key properties of 1-(2-isocyanatophenyl)-2-phenylethanone?
1-(2-isocyanatophenyl)-2-phenylethanone has a molecular weight of 237.26 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatophenyl)-2-phenylethanone is sourced from PubChem (CID 169352495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).