diphenylmethanone;isocyanic acid

C14H11NO2 — CID 87839825

IUPACdiphenylmethanone;isocyanic acid
SMILESN=C=O.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O.CHNO/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1-3/h1-10H;2H
InChIKeyRUOQXHSXNGCSPC-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.82
Rot. Bonds2

About diphenylmethanone;isocyanic acid

diphenylmethanone;isocyanic acid (PubChem CID 87839825) has the molecular formula C14H11NO2 and a molecular weight of 225.25 g/mol. Its IUPAC name is diphenylmethanone;isocyanic acid.

Molecular Properties

Compound Namediphenylmethanone;isocyanic acid
PubChem CID87839825
Molecular FormulaC14H11NO2
Molecular Weight225.25 g/mol
Exact Mass225.08
IUPAC Namediphenylmethanone;isocyanic acid
SMILESN=C=O.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O.CHNO/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1-3/h1-10H;2H
InChIKeyRUOQXHSXNGCSPC-UHFFFAOYSA-N
XLogP2.82
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
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

diphenylmethanone
CID 3102
diphenylmethanone;gold
CID 174931146
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779
bis(diphenylmethanone);dihydrochloride
CID 69107757
2,2-dimethylpropane;diphenylmethanone
CID 159191976
diphenylmethanone;hydron;fluoride
CID 21465824
magnesium;diphenylmethanone;hydride
CID 175114327
diphenylmethanone;ethane
CID 158014879
tetrakis(carbonochloridic acid);diphenylmethanone
CID 173240243
bis(4-hydroxyphenyl)methanone;isocyanic acid
CID 175572279
acetic acid;diphenylmethanone;hydrate
CID 161284686

Frequently Asked Questions

What is the IUPAC name of diphenylmethanone;isocyanic acid?
The IUPAC name of diphenylmethanone;isocyanic acid (CID 87839825) is diphenylmethanone;isocyanic acid.
What is the SMILES notation for diphenylmethanone;isocyanic acid?
The canonical SMILES for diphenylmethanone;isocyanic acid is N=C=O.O=C(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylmethanone;isocyanic acid?
The InChIKey is RUOQXHSXNGCSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O.CHNO/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1-3/h1-10H;2H.
What are the key properties of diphenylmethanone;isocyanic acid?
diphenylmethanone;isocyanic acid has a molecular weight of 225.25 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylmethanone;isocyanic acid is sourced from PubChem (CID 87839825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).