isocyanic acid;methane;1,1,2-trimethylcyclohexane

C12H24N2O2 — CID 174592681

IUPACisocyanic acid;methane;1,1,2-trimethylcyclohexane
SMILESC.CC1CCCCC1(C)C.N=C=O.N=C=O
InChIInChI=1S/C9H18.2CHNO.CH4/c1-8-6-4-5-7-9(8,2)3;2*2-1-3;/h8H,4-7H2,1-3H3;2*2H;1H4
InChIKeyPMZKHUTYTLSISZ-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.66
Rot. Bonds

About isocyanic acid;methane;1,1,2-trimethylcyclohexane

isocyanic acid;methane;1,1,2-trimethylcyclohexane (PubChem CID 174592681) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is isocyanic acid;methane;1,1,2-trimethylcyclohexane.

Molecular Properties

Compound Nameisocyanic acid;methane;1,1,2-trimethylcyclohexane
PubChem CID174592681
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nameisocyanic acid;methane;1,1,2-trimethylcyclohexane
SMILESC.CC1CCCCC1(C)C.N=C=O.N=C=O
InChIInChI=1S/C9H18.2CHNO.CH4/c1-8-6-4-5-7-9(8,2)3;2*2-1-3;/h8H,4-7H2,1-3H3;2*2H;1H4
InChIKeyPMZKHUTYTLSISZ-UHFFFAOYSA-N
XLogP3.66
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.66
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

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;methane;1,1,2-trimethylcyclohexane?
The IUPAC name of isocyanic acid;methane;1,1,2-trimethylcyclohexane (CID 174592681) is isocyanic acid;methane;1,1,2-trimethylcyclohexane.
What is the SMILES notation for isocyanic acid;methane;1,1,2-trimethylcyclohexane?
The canonical SMILES for isocyanic acid;methane;1,1,2-trimethylcyclohexane is C.CC1CCCCC1(C)C.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;methane;1,1,2-trimethylcyclohexane?
The InChIKey is PMZKHUTYTLSISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.2CHNO.CH4/c1-8-6-4-5-7-9(8,2)3;2*2-1-3;/h8H,4-7H2,1-3H3;2*2H;1H4.
What are the key properties of isocyanic acid;methane;1,1,2-trimethylcyclohexane?
isocyanic acid;methane;1,1,2-trimethylcyclohexane has a molecular weight of 228.34 g/mol, XLogP of 3.66, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methane;1,1,2-trimethylcyclohexane is sourced from PubChem (CID 174592681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).