isocyanic acid;1,1,2,2-tetramethylcyclohexane

C12H22N2O2 — CID 87630329

IUPACisocyanic acid;1,1,2,2-tetramethylcyclohexane
SMILESCC1(C)CCCCC1(C)C.N=C=O.N=C=O
InChIInChI=1S/C10H20.2CHNO/c1-9(2)7-5-6-8-10(9,3)4;2*2-1-3/h5-8H2,1-4H3;2*2H
InChIKeyKPBABLNNRIJMGM-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.41
Rot. Bonds

About isocyanic acid;1,1,2,2-tetramethylcyclohexane

isocyanic acid;1,1,2,2-tetramethylcyclohexane (PubChem CID 87630329) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is isocyanic acid;1,1,2,2-tetramethylcyclohexane.

Molecular Properties

Compound Nameisocyanic acid;1,1,2,2-tetramethylcyclohexane
PubChem CID87630329
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameisocyanic acid;1,1,2,2-tetramethylcyclohexane
SMILESCC1(C)CCCCC1(C)C.N=C=O.N=C=O
InChIInChI=1S/C10H20.2CHNO/c1-9(2)7-5-6-8-10(9,3)4;2*2-1-3/h5-8H2,1-4H3;2*2H
InChIKeyKPBABLNNRIJMGM-UHFFFAOYSA-N
XLogP3.41
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.41
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
Isocyanic acid;2,2,3-trimethylheptane
CID 87061464
1,1-Diethyl-2-methylcyclohexane;isocyanic acid
CID 87081358
1,2-Dimethylcyclohexane;isocyanic acid
CID 87130895
4-Ethyl-4-methyloctane;isocyanic acid
CID 87136372
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
Tert-butylcyclohexane;isocyanic acid
CID 87613330
1,2-Diethyl-1-methylcyclohexane;isocyanic acid
CID 87840286
Isocyanic acid;spiro[4.5]decane
CID 87872227

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;1,1,2,2-tetramethylcyclohexane?
The IUPAC name of isocyanic acid;1,1,2,2-tetramethylcyclohexane (CID 87630329) is isocyanic acid;1,1,2,2-tetramethylcyclohexane.
What is the SMILES notation for isocyanic acid;1,1,2,2-tetramethylcyclohexane?
The canonical SMILES for isocyanic acid;1,1,2,2-tetramethylcyclohexane is CC1(C)CCCCC1(C)C.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;1,1,2,2-tetramethylcyclohexane?
The InChIKey is KPBABLNNRIJMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20.2CHNO/c1-9(2)7-5-6-8-10(9,3)4;2*2-1-3/h5-8H2,1-4H3;2*2H.
What are the key properties of isocyanic acid;1,1,2,2-tetramethylcyclohexane?
isocyanic acid;1,1,2,2-tetramethylcyclohexane has a molecular weight of 226.32 g/mol, XLogP of 3.41, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;1,1,2,2-tetramethylcyclohexane is sourced from PubChem (CID 87630329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).