but-1-ene;isocyanic acid

C6H10N2O2 — CID 87082748

IUPACbut-1-ene;isocyanic acid
SMILESC=CCC.N=C=O.N=C=O
InChIInChI=1S/C4H8.2CHNO/c1-3-4-2;2*2-1-3/h3H,1,4H2,2H3;2*2H
InChIKeyNVTVNRZDKPKAHP-UHFFFAOYSA-N
MW142.16 g/mol
LogP1.38
Rot. Bonds1

About but-1-ene;isocyanic acid

but-1-ene;isocyanic acid (PubChem CID 87082748) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is but-1-ene;isocyanic acid.

Molecular Properties

Compound Namebut-1-ene;isocyanic acid
PubChem CID87082748
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Namebut-1-ene;isocyanic acid
SMILESC=CCC.N=C=O.N=C=O
InChIInChI=1S/C4H8.2CHNO/c1-3-4-2;2*2-1-3/h3H,1,4H2,2H3;2*2H
InChIKeyNVTVNRZDKPKAHP-UHFFFAOYSA-N
XLogP1.38
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
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 but-1-ene;isocyanic acid?
The IUPAC name of but-1-ene;isocyanic acid (CID 87082748) is but-1-ene;isocyanic acid.
What is the SMILES notation for but-1-ene;isocyanic acid?
The canonical SMILES for but-1-ene;isocyanic acid is C=CCC.N=C=O.N=C=O.
What is the InChIKey of but-1-ene;isocyanic acid?
The InChIKey is NVTVNRZDKPKAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8.2CHNO/c1-3-4-2;2*2-1-3/h3H,1,4H2,2H3;2*2H.
What are the key properties of but-1-ene;isocyanic acid?
but-1-ene;isocyanic acid has a molecular weight of 142.16 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;isocyanic acid is sourced from PubChem (CID 87082748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).