isocyanic acid;methylcyclohexane

C9H16N2O2 — CID 87058076

IUPACisocyanic acid;methylcyclohexane
SMILESCC1CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C7H14.2CHNO/c1-7-5-3-2-4-6-7;2*2-1-3/h7H,2-6H2,1H3;2*2H
InChIKeyHDONYZHVZVCMLR-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.39
Rot. Bonds

About isocyanic acid;methylcyclohexane

isocyanic acid;methylcyclohexane (PubChem CID 87058076) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is isocyanic acid;methylcyclohexane.

Molecular Properties

Compound Nameisocyanic acid;methylcyclohexane
PubChem CID87058076
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nameisocyanic acid;methylcyclohexane
SMILESCC1CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C7H14.2CHNO/c1-7-5-3-2-4-6-7;2*2-1-3/h7H,2-6H2,1H3;2*2H
InChIKeyHDONYZHVZVCMLR-UHFFFAOYSA-N
XLogP2.39
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.39
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 isocyanic acid;methylcyclohexane?
The IUPAC name of isocyanic acid;methylcyclohexane (CID 87058076) is isocyanic acid;methylcyclohexane.
What is the SMILES notation for isocyanic acid;methylcyclohexane?
The canonical SMILES for isocyanic acid;methylcyclohexane is CC1CCCCC1.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;methylcyclohexane?
The InChIKey is HDONYZHVZVCMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.2CHNO/c1-7-5-3-2-4-6-7;2*2-1-3/h7H,2-6H2,1H3;2*2H.
What are the key properties of isocyanic acid;methylcyclohexane?
isocyanic acid;methylcyclohexane has a molecular weight of 184.24 g/mol, XLogP of 2.39, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methylcyclohexane is sourced from PubChem (CID 87058076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).