isocyanic acid;1-phenylethylbenzene

C19H19N5O5 — CID 172750897

IUPACisocyanic acid;1-phenylethylbenzene
SMILESCC(c1ccccc1)c1ccccc1.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C14H14.5CHNO/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;5*2-1-3/h2-12H,1H3;5*2H
InChIKeyKIYWDYHUVICQPH-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.34
Rot. Bonds2

About isocyanic acid;1-phenylethylbenzene

isocyanic acid;1-phenylethylbenzene (PubChem CID 172750897) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is isocyanic acid;1-phenylethylbenzene.

Molecular Properties

Compound Nameisocyanic acid;1-phenylethylbenzene
PubChem CID172750897
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Nameisocyanic acid;1-phenylethylbenzene
SMILESCC(c1ccccc1)c1ccccc1.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C14H14.5CHNO/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;5*2-1-3/h2-12H,1H3;5*2H
InChIKeyKIYWDYHUVICQPH-UHFFFAOYSA-N
XLogP3.34
TPSA204.60 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-phenylethylbenzene
CID 142851428
1-phenylethylbenzene
CID 11918
1-bromoethylbenzene;isocyanic acid
CID 154983763
1-phenylethylbenzene;stibane
CID 174965918
ethane;1-phenylethylbenzene
CID 164998811
benzhydrylbenzene;isocyanic acid
CID 172798878
ethane;methane;1-phenylethylbenzene
CID 143105414
dichloromethylbenzene;isocyanic acid
CID 88815786
dichloromethylbenzene;isocyanic acid
CID 88845451
cumene;ethane;1-phenylethylbenzene
CID 158118082
ethanamine;1-phenylethylbenzene
CID 19985218
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;1-phenylethylbenzene?
The IUPAC name of isocyanic acid;1-phenylethylbenzene (CID 172750897) is isocyanic acid;1-phenylethylbenzene.
What is the SMILES notation for isocyanic acid;1-phenylethylbenzene?
The canonical SMILES for isocyanic acid;1-phenylethylbenzene is CC(c1ccccc1)c1ccccc1.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;1-phenylethylbenzene?
The InChIKey is KIYWDYHUVICQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14.5CHNO/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;5*2-1-3/h2-12H,1H3;5*2H.
What are the key properties of isocyanic acid;1-phenylethylbenzene?
isocyanic acid;1-phenylethylbenzene has a molecular weight of 397.39 g/mol, XLogP of 3.34, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;1-phenylethylbenzene is sourced from PubChem (CID 172750897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).