1,1-dimethylcyclohexane;isocyanic acid

C10H18N2O2 — CID 87373692

IUPAC1,1-dimethylcyclohexane;isocyanic acid
SMILESCC1(C)CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C8H16.2CHNO/c1-8(2)6-4-3-5-7-8;2*2-1-3/h3-7H2,1-2H3;2*2H
InChIKeyFRWDCTQWMJRLQA-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.78
Rot. Bonds

About 1,1-dimethylcyclohexane;isocyanic acid

1,1-dimethylcyclohexane;isocyanic acid (PubChem CID 87373692) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1,1-dimethylcyclohexane;isocyanic acid.

Molecular Properties

Compound Name1,1-dimethylcyclohexane;isocyanic acid
PubChem CID87373692
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name1,1-dimethylcyclohexane;isocyanic acid
SMILESCC1(C)CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C8H16.2CHNO/c1-8(2)6-4-3-5-7-8;2*2-1-3/h3-7H2,1-2H3;2*2H
InChIKeyFRWDCTQWMJRLQA-UHFFFAOYSA-N
XLogP2.78
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylcyclohexane;isocyanic acid?
The IUPAC name of 1,1-dimethylcyclohexane;isocyanic acid (CID 87373692) is 1,1-dimethylcyclohexane;isocyanic acid.
What is the SMILES notation for 1,1-dimethylcyclohexane;isocyanic acid?
The canonical SMILES for 1,1-dimethylcyclohexane;isocyanic acid is CC1(C)CCCCC1.N=C=O.N=C=O.
What is the InChIKey of 1,1-dimethylcyclohexane;isocyanic acid?
The InChIKey is FRWDCTQWMJRLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.2CHNO/c1-8(2)6-4-3-5-7-8;2*2-1-3/h3-7H2,1-2H3;2*2H.
What are the key properties of 1,1-dimethylcyclohexane;isocyanic acid?
1,1-dimethylcyclohexane;isocyanic acid has a molecular weight of 198.27 g/mol, XLogP of 2.78, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylcyclohexane;isocyanic acid is sourced from PubChem (CID 87373692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).