isocyanic acid;methylidenecyclohexane

C8H13NO — CID 87122854

IUPACisocyanic acid;methylidenecyclohexane
SMILESC=C1CCCCC1.N=C=O
InChIInChI=1S/C7H12.CHNO/c1-7-5-3-2-4-6-7;2-1-3/h1-6H2;2H
InChIKeyDVPKCFOVYUWVNF-UHFFFAOYSA-N
MW139.20 g/mol
LogP2.41
Rot. Bonds

About isocyanic acid;methylidenecyclohexane

isocyanic acid;methylidenecyclohexane (PubChem CID 87122854) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is isocyanic acid;methylidenecyclohexane.

Molecular Properties

Compound Nameisocyanic acid;methylidenecyclohexane
PubChem CID87122854
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Nameisocyanic acid;methylidenecyclohexane
SMILESC=C1CCCCC1.N=C=O
InChIInChI=1S/C7H12.CHNO/c1-7-5-3-2-4-6-7;2-1-3/h1-6H2;2H
InChIKeyDVPKCFOVYUWVNF-UHFFFAOYSA-N
XLogP2.41
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 52.41
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;methylidenecyclohexane?
The IUPAC name of isocyanic acid;methylidenecyclohexane (CID 87122854) is isocyanic acid;methylidenecyclohexane.
What is the SMILES notation for isocyanic acid;methylidenecyclohexane?
The canonical SMILES for isocyanic acid;methylidenecyclohexane is C=C1CCCCC1.N=C=O.
What is the InChIKey of isocyanic acid;methylidenecyclohexane?
The InChIKey is DVPKCFOVYUWVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12.CHNO/c1-7-5-3-2-4-6-7;2-1-3/h1-6H2;2H.
What are the key properties of isocyanic acid;methylidenecyclohexane?
isocyanic acid;methylidenecyclohexane has a molecular weight of 139.20 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methylidenecyclohexane is sourced from PubChem (CID 87122854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).