ethylcyclohexane;isocyanic acid

C10H18N2O2 — CID 87081014

IUPACethylcyclohexane;isocyanic acid
SMILESCCC1CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C8H16.2CHNO/c1-2-8-6-4-3-5-7-8;2*2-1-3/h8H,2-7H2,1H3;2*2H
InChIKeyQCJBVWNJRIOSDN-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.78
Rot. Bonds1

About ethylcyclohexane;isocyanic acid

ethylcyclohexane;isocyanic acid (PubChem CID 87081014) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is ethylcyclohexane;isocyanic acid.

Molecular Properties

Compound Nameethylcyclohexane;isocyanic acid
PubChem CID87081014
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nameethylcyclohexane;isocyanic acid
SMILESCCC1CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C8H16.2CHNO/c1-2-8-6-4-3-5-7-8;2*2-1-3/h8H,2-7H2,1H3;2*2H
InChIKeyQCJBVWNJRIOSDN-UHFFFAOYSA-N
XLogP2.78
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.78
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'}

Analyze ethylcyclohexane;isocyanic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethylcyclohexane;isocyanic acid?
The IUPAC name of ethylcyclohexane;isocyanic acid (CID 87081014) is ethylcyclohexane;isocyanic acid.
What is the SMILES notation for ethylcyclohexane;isocyanic acid?
The canonical SMILES for ethylcyclohexane;isocyanic acid is CCC1CCCCC1.N=C=O.N=C=O.
What is the InChIKey of ethylcyclohexane;isocyanic acid?
The InChIKey is QCJBVWNJRIOSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.2CHNO/c1-2-8-6-4-3-5-7-8;2*2-1-3/h8H,2-7H2,1H3;2*2H.
What are the key properties of ethylcyclohexane;isocyanic acid?
ethylcyclohexane;isocyanic acid has a molecular weight of 198.27 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethylcyclohexane;isocyanic acid is sourced from PubChem (CID 87081014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).