isocyanic acid;2-methylpent-2-ene

C8H14N2O2 — CID 172697462

IUPACisocyanic acid;2-methylpent-2-ene
SMILESCCC=C(C)C.N=C=O.N=C=O
InChIInChI=1S/C6H12.2CHNO/c1-4-5-6(2)3;2*2-1-3/h5H,4H2,1-3H3;2*2H
InChIKeyCMVXDGVQQBUKCO-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.16
Rot. Bonds1

About isocyanic acid;2-methylpent-2-ene

isocyanic acid;2-methylpent-2-ene (PubChem CID 172697462) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is isocyanic acid;2-methylpent-2-ene.

Molecular Properties

Compound Nameisocyanic acid;2-methylpent-2-ene
PubChem CID172697462
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Nameisocyanic acid;2-methylpent-2-ene
SMILESCCC=C(C)C.N=C=O.N=C=O
InChIInChI=1S/C6H12.2CHNO/c1-4-5-6(2)3;2*2-1-3/h5H,4H2,1-3H3;2*2H
InChIKeyCMVXDGVQQBUKCO-UHFFFAOYSA-N
XLogP2.16
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.16
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze isocyanic acid;2-methylpent-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;2-methylpent-2-ene?
The IUPAC name of isocyanic acid;2-methylpent-2-ene (CID 172697462) is isocyanic acid;2-methylpent-2-ene.
What is the SMILES notation for isocyanic acid;2-methylpent-2-ene?
The canonical SMILES for isocyanic acid;2-methylpent-2-ene is CCC=C(C)C.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;2-methylpent-2-ene?
The InChIKey is CMVXDGVQQBUKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.2CHNO/c1-4-5-6(2)3;2*2-1-3/h5H,4H2,1-3H3;2*2H.
What are the key properties of isocyanic acid;2-methylpent-2-ene?
isocyanic acid;2-methylpent-2-ene has a molecular weight of 170.21 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;2-methylpent-2-ene is sourced from PubChem (CID 172697462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).