isocyanic acid;1,1,2-trimethylcyclohexane

C11H20N2O2 — CID 87997838

IUPACisocyanic acid;1,1,2-trimethylcyclohexane
SMILESCC1CCCCC1(C)C.N=C=O.N=C=O
InChIInChI=1S/C9H18.2CHNO/c1-8-6-4-5-7-9(8,2)3;2*2-1-3/h8H,4-7H2,1-3H3;2*2H
InChIKeyDBUQEARUZIATSV-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.02
Rot. Bonds

About isocyanic acid;1,1,2-trimethylcyclohexane

isocyanic acid;1,1,2-trimethylcyclohexane (PubChem CID 87997838) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is isocyanic acid;1,1,2-trimethylcyclohexane.

Molecular Properties

Compound Nameisocyanic acid;1,1,2-trimethylcyclohexane
PubChem CID87997838
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nameisocyanic acid;1,1,2-trimethylcyclohexane
SMILESCC1CCCCC1(C)C.N=C=O.N=C=O
InChIInChI=1S/C9H18.2CHNO/c1-8-6-4-5-7-9(8,2)3;2*2-1-3/h8H,4-7H2,1-3H3;2*2H
InChIKeyDBUQEARUZIATSV-UHFFFAOYSA-N
XLogP3.02
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.02
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 isocyanic acid;1,1,2-trimethylcyclohexane with MolForge

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

Launch Full Analysis

Related Compounds

1,1-Diethylcyclohexane;urea
CID 67178614
4-(Tert-butyl)cyclohexanisocyanate
CID 86585962
Isocyanic acid;2,2,3-trimethylheptane
CID 87061464
Ethylcyclohexane;isocyanic acid
CID 87081014
Isocyanic acid;propylcyclohexane
CID 87081313
1,1-Diethyl-2-methylcyclohexane;isocyanic acid
CID 87081358
2-Cyclohexylpropan-2-ylcyclohexane;isocyanic acid
CID 87092908
1,2-Dimethylcyclohexane;isocyanic acid
CID 87130895
2-Cyclohexylpropan-2-ylcyclohexane;isocyanic acid
CID 87149633
Isocyanic acid;1,1,3-trimethylcyclohexane
CID 87344668
1,1-Dimethylcyclohexane;isocyanic acid
CID 87373692
1,1-Diethyl-2-methylcyclohexane;isocyanic acid
CID 87453492

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;1,1,2-trimethylcyclohexane?
The IUPAC name of isocyanic acid;1,1,2-trimethylcyclohexane (CID 87997838) is isocyanic acid;1,1,2-trimethylcyclohexane.
What is the SMILES notation for isocyanic acid;1,1,2-trimethylcyclohexane?
The canonical SMILES for isocyanic acid;1,1,2-trimethylcyclohexane is CC1CCCCC1(C)C.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;1,1,2-trimethylcyclohexane?
The InChIKey is DBUQEARUZIATSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.2CHNO/c1-8-6-4-5-7-9(8,2)3;2*2-1-3/h8H,4-7H2,1-3H3;2*2H.
What are the key properties of isocyanic acid;1,1,2-trimethylcyclohexane?
isocyanic acid;1,1,2-trimethylcyclohexane has a molecular weight of 212.29 g/mol, XLogP of 3.02, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;1,1,2-trimethylcyclohexane is sourced from PubChem (CID 87997838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).