isocyanic acid;(1-methylcyclohexyl)benzene

C15H20N2O2 — CID 88703439

IUPACisocyanic acid;(1-methylcyclohexyl)benzene
SMILESCC1(c2ccccc2)CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C13H18.2CHNO/c1-13(10-6-3-7-11-13)12-8-4-2-5-9-12;2*2-1-3/h2,4-5,8-9H,3,6-7,10-11H2,1H3;2*2H
InChIKeyUQERIOSQFCEKHZ-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.71
Rot. Bonds1

About isocyanic acid;(1-methylcyclohexyl)benzene

isocyanic acid;(1-methylcyclohexyl)benzene (PubChem CID 88703439) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is isocyanic acid;(1-methylcyclohexyl)benzene.

Molecular Properties

Compound Nameisocyanic acid;(1-methylcyclohexyl)benzene
PubChem CID88703439
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Nameisocyanic acid;(1-methylcyclohexyl)benzene
SMILESCC1(c2ccccc2)CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C13H18.2CHNO/c1-13(10-6-3-7-11-13)12-8-4-2-5-9-12;2*2-1-3/h2,4-5,8-9H,3,6-7,10-11H2,1H3;2*2H
InChIKeyUQERIOSQFCEKHZ-UHFFFAOYSA-N
XLogP3.71
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;(1-methylcyclohexyl)benzene?
The IUPAC name of isocyanic acid;(1-methylcyclohexyl)benzene (CID 88703439) is isocyanic acid;(1-methylcyclohexyl)benzene.
What is the SMILES notation for isocyanic acid;(1-methylcyclohexyl)benzene?
The canonical SMILES for isocyanic acid;(1-methylcyclohexyl)benzene is CC1(c2ccccc2)CCCCC1.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;(1-methylcyclohexyl)benzene?
The InChIKey is UQERIOSQFCEKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18.2CHNO/c1-13(10-6-3-7-11-13)12-8-4-2-5-9-12;2*2-1-3/h2,4-5,8-9H,3,6-7,10-11H2,1H3;2*2H.
What are the key properties of isocyanic acid;(1-methylcyclohexyl)benzene?
isocyanic acid;(1-methylcyclohexyl)benzene has a molecular weight of 260.34 g/mol, XLogP of 3.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;(1-methylcyclohexyl)benzene is sourced from PubChem (CID 88703439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).