isocyanic acid;propylbenzene

C11H14N2O2 — CID 87313673

IUPACisocyanic acid;propylbenzene
SMILESCCCc1ccccc1.N=C=O.N=C=O
InChIInChI=1S/C9H12.2CHNO/c1-2-6-9-7-4-3-5-8-9;2*2-1-3/h3-5,7-8H,2,6H2,1H3;2*2H
InChIKeyULJWZDHVFUMAOL-UHFFFAOYSA-N
MW206.25 g/mol
LogP2.44
Rot. Bonds2

About isocyanic acid;propylbenzene

isocyanic acid;propylbenzene (PubChem CID 87313673) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is isocyanic acid;propylbenzene.

Molecular Properties

Compound Nameisocyanic acid;propylbenzene
PubChem CID87313673
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Nameisocyanic acid;propylbenzene
SMILESCCCc1ccccc1.N=C=O.N=C=O
InChIInChI=1S/C9H12.2CHNO/c1-2-6-9-7-4-3-5-8-9;2*2-1-3/h3-5,7-8H,2,6H2,1H3;2*2H
InChIKeyULJWZDHVFUMAOL-UHFFFAOYSA-N
XLogP2.44
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decylbenzene;isocyanic acid
CID 172798735
propylbenzene tetraiodide
CID 23321652
propylbenzene;hydrobromide
CID 70024036
potassium;hydride;propylbenzene
CID 174749122
lithium;ethyne;propylbenzene
CID 174833014
butylbenzene;propylbenzene
CID 142022125
carbanide;ethane;lanthanum;propane;propylbenzene
CID 161064679
ethane;ethylbenzene;propylbenzene
CID 153343160
benzene;propylbenzene;toluene
CID 142060228
1-bromopropane;propylbenzene
CID 158382353
ethane;ethylbenzene;propylbenzene
CID 144852867
acetamide;propylbenzene
CID 142238516

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;propylbenzene?
The IUPAC name of isocyanic acid;propylbenzene (CID 87313673) is isocyanic acid;propylbenzene.
What is the SMILES notation for isocyanic acid;propylbenzene?
The canonical SMILES for isocyanic acid;propylbenzene is CCCc1ccccc1.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;propylbenzene?
The InChIKey is ULJWZDHVFUMAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.2CHNO/c1-2-6-9-7-4-3-5-8-9;2*2-1-3/h3-5,7-8H,2,6H2,1H3;2*2H.
What are the key properties of isocyanic acid;propylbenzene?
isocyanic acid;propylbenzene has a molecular weight of 206.25 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;propylbenzene is sourced from PubChem (CID 87313673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).