tert-butylcyclohexane;isocyanic acid

C11H21NO — CID 87613330

IUPACtert-butylcyclohexane;isocyanic acid
SMILESCC(C)(C)C1CCCCC1.N=C=O
InChIInChI=1S/C10H20.CHNO/c1-10(2,3)9-7-5-4-6-8-9;2-1-3/h9H,4-8H2,1-3H3;2H
InChIKeySDHLFCBVBSGQHR-UHFFFAOYSA-N
MW183.29 g/mol
LogP3.51
Rot. Bonds

About tert-butylcyclohexane;isocyanic acid

tert-butylcyclohexane;isocyanic acid (PubChem CID 87613330) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is tert-butylcyclohexane;isocyanic acid.

Molecular Properties

Compound Nametert-butylcyclohexane;isocyanic acid
PubChem CID87613330
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Nametert-butylcyclohexane;isocyanic acid
SMILESCC(C)(C)C1CCCCC1.N=C=O
InChIInChI=1S/C10H20.CHNO/c1-10(2,3)9-7-5-4-6-8-9;2-1-3/h9H,4-8H2,1-3H3;2H
InChIKeySDHLFCBVBSGQHR-UHFFFAOYSA-N
XLogP3.51
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of tert-butylcyclohexane;isocyanic acid?
The IUPAC name of tert-butylcyclohexane;isocyanic acid (CID 87613330) is tert-butylcyclohexane;isocyanic acid.
What is the SMILES notation for tert-butylcyclohexane;isocyanic acid?
The canonical SMILES for tert-butylcyclohexane;isocyanic acid is CC(C)(C)C1CCCCC1.N=C=O.
What is the InChIKey of tert-butylcyclohexane;isocyanic acid?
The InChIKey is SDHLFCBVBSGQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20.CHNO/c1-10(2,3)9-7-5-4-6-8-9;2-1-3/h9H,4-8H2,1-3H3;2H.
What are the key properties of tert-butylcyclohexane;isocyanic acid?
tert-butylcyclohexane;isocyanic acid has a molecular weight of 183.29 g/mol, XLogP of 3.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylcyclohexane;isocyanic acid is sourced from PubChem (CID 87613330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).