isocyanic acid;phenoxybenzene

C19H17N7O8 — CID 174909585

IUPACisocyanic acid;phenoxybenzene
SMILESN=C=O.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.7CHNO/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7*2-1-3/h1-10H;7*2H
InChIKeyKSQFOTBAJHKQBG-UHFFFAOYSA-N
MW471.39 g/mol
LogP2.79
Rot. Bonds2

About isocyanic acid;phenoxybenzene

isocyanic acid;phenoxybenzene (PubChem CID 174909585) has the molecular formula C19H17N7O8 and a molecular weight of 471.39 g/mol. Its IUPAC name is isocyanic acid;phenoxybenzene.

Molecular Properties

Compound Nameisocyanic acid;phenoxybenzene
PubChem CID174909585
Molecular FormulaC19H17N7O8
Molecular Weight471.39 g/mol
Exact Mass471.11
IUPAC Nameisocyanic acid;phenoxybenzene
SMILESN=C=O.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.7CHNO/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7*2-1-3/h1-10H;7*2H
InChIKeyKSQFOTBAJHKQBG-UHFFFAOYSA-N
XLogP2.79
TPSA295.67 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500471.39
LogP ≤ 52.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

isocyanic acid;phenoxybenzene;propane-1,3-diol
CID 175117319
oxophosphanium;phenoxybenzene
CID 161329594
anisole;isocyanic acid
CID 175305824
potassium phenoxybenzene
CID 19858586
iron;phenoxybenzene
CID 174434720
CID 159259752
CID 159259752
potassium;hydride;phenoxybenzene
CID 173391576
isocyanic acid;triphenoxy(sulfanylidene)-λ5-phosphane
CID 172773715
hydroxy(oxo)phosphanium;phenoxybenzene
CID 162014005
CID 160528674
CID 160528674
1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene
CID 167430627
benzene;isocyanic acid
CID 173039584

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;phenoxybenzene?
The IUPAC name of isocyanic acid;phenoxybenzene (CID 174909585) is isocyanic acid;phenoxybenzene.
What is the SMILES notation for isocyanic acid;phenoxybenzene?
The canonical SMILES for isocyanic acid;phenoxybenzene is N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.N=C=O.c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of isocyanic acid;phenoxybenzene?
The InChIKey is KSQFOTBAJHKQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O.7CHNO/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7*2-1-3/h1-10H;7*2H.
What are the key properties of isocyanic acid;phenoxybenzene?
isocyanic acid;phenoxybenzene has a molecular weight of 471.39 g/mol, XLogP of 2.79, 2 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;phenoxybenzene is sourced from PubChem (CID 174909585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).