isocyanic acid;2-methylprop-1-ene

C6H10N2O2 — CID 87264830

IUPACisocyanic acid;2-methylprop-1-ene
SMILESC=C(C)C.N=C=O.N=C=O
InChIInChI=1S/C4H8.2CHNO/c1-4(2)3;2*2-1-3/h1H2,2-3H3;2*2H
InChIKeyHPZKHDWELCTANB-UHFFFAOYSA-N
MW142.16 g/mol
LogP1.38
Rot. Bonds

About isocyanic acid;2-methylprop-1-ene

isocyanic acid;2-methylprop-1-ene (PubChem CID 87264830) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is isocyanic acid;2-methylprop-1-ene.

Molecular Properties

Compound Nameisocyanic acid;2-methylprop-1-ene
PubChem CID87264830
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Nameisocyanic acid;2-methylprop-1-ene
SMILESC=C(C)C.N=C=O.N=C=O
InChIInChI=1S/C4H8.2CHNO/c1-4(2)3;2*2-1-3/h1H2,2-3H3;2*2H
InChIKeyHPZKHDWELCTANB-UHFFFAOYSA-N
XLogP1.38
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 51.38
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'}

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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;2-methylprop-1-ene?
The IUPAC name of isocyanic acid;2-methylprop-1-ene (CID 87264830) is isocyanic acid;2-methylprop-1-ene.
What is the SMILES notation for isocyanic acid;2-methylprop-1-ene?
The canonical SMILES for isocyanic acid;2-methylprop-1-ene is C=C(C)C.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;2-methylprop-1-ene?
The InChIKey is HPZKHDWELCTANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8.2CHNO/c1-4(2)3;2*2-1-3/h1H2,2-3H3;2*2H.
What are the key properties of isocyanic acid;2-methylprop-1-ene?
isocyanic acid;2-methylprop-1-ene has a molecular weight of 142.16 g/mol, XLogP of 1.38, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;2-methylprop-1-ene is sourced from PubChem (CID 87264830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).