isocyanic acid;1-methyl-4-propan-2-ylcyclohexane

C11H21NO — CID 88721765

IUPACisocyanic acid;1-methyl-4-propan-2-ylcyclohexane
SMILESCC1CCC(C(C)C)CC1.N=C=O
InChIInChI=1S/C10H20.CHNO/c1-8(2)10-6-4-9(3)5-7-10;2-1-3/h8-10H,4-7H2,1-3H3;2H
InChIKeyAETWAVKQFXZIBL-UHFFFAOYSA-N
MW183.29 g/mol
LogP3.37
Rot. Bonds1

About isocyanic acid;1-methyl-4-propan-2-ylcyclohexane

isocyanic acid;1-methyl-4-propan-2-ylcyclohexane (PubChem CID 88721765) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is isocyanic acid;1-methyl-4-propan-2-ylcyclohexane.

Molecular Properties

Compound Nameisocyanic acid;1-methyl-4-propan-2-ylcyclohexane
PubChem CID88721765
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Nameisocyanic acid;1-methyl-4-propan-2-ylcyclohexane
SMILESCC1CCC(C(C)C)CC1.N=C=O
InChIInChI=1S/C10H20.CHNO/c1-8(2)10-6-4-9(3)5-7-10;2-1-3/h8-10H,4-7H2,1-3H3;2H
InChIKeyAETWAVKQFXZIBL-UHFFFAOYSA-N
XLogP3.37
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

methane;1-methyl-4-propan-2-ylcyclohexane
CID 178082994
cis-(1S,4R)-1-methyl-4-propan-2-ylcycloheptane
CID 58254317
carbamic acid;1-methyl-4-propan-2-ylcyclohexane
CID 67059714
heptane;1-methyl-4-propan-2-ylcyclohexane
CID 145172646
formohydrazide;1-methyl-4-propan-2-ylcyclohexane
CID 175318505
1-methyl-4-[3-(4-methylcyclohexyl)butan-2-yl]cyclohexane
CID 123821196
propan-2-ylcyclopropane;hydroiodide
CID 162314014
cis-(1S,3R)-1-methyl-3-propan-2-ylcyclopentane;ethane;hydrofluoride
CID 169140803
N-cyclopropylacetamide;1-methyl-4-propan-2-ylcyclohexane
CID 90040795
[diphenyl-(4-propan-2-ylcyclohexyl)methyl]benzene;isocyanic acid
CID 159354633
1-methyl-3-propan-2-ylcyclopentane;3-propan-2-ylcyclobutan-1-ol
CID 158535526
1-methyl-3-propan-2-ylcyclobutan-1-ol;1-methyl-4-propan-2-ylcyclohexane
CID 167705554

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;1-methyl-4-propan-2-ylcyclohexane?
The IUPAC name of isocyanic acid;1-methyl-4-propan-2-ylcyclohexane (CID 88721765) is isocyanic acid;1-methyl-4-propan-2-ylcyclohexane.
What is the SMILES notation for isocyanic acid;1-methyl-4-propan-2-ylcyclohexane?
The canonical SMILES for isocyanic acid;1-methyl-4-propan-2-ylcyclohexane is CC1CCC(C(C)C)CC1.N=C=O.
What is the InChIKey of isocyanic acid;1-methyl-4-propan-2-ylcyclohexane?
The InChIKey is AETWAVKQFXZIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20.CHNO/c1-8(2)10-6-4-9(3)5-7-10;2-1-3/h8-10H,4-7H2,1-3H3;2H.
What are the key properties of isocyanic acid;1-methyl-4-propan-2-ylcyclohexane?
isocyanic acid;1-methyl-4-propan-2-ylcyclohexane has a molecular weight of 183.29 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;1-methyl-4-propan-2-ylcyclohexane is sourced from PubChem (CID 88721765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).