isocyanic acid;bis(pent-1-ene)

C12H22N2O2 — CID 173231013

IUPACisocyanic acid;bis(pent-1-ene)
SMILESC=CCCC.C=CCCC.N=C=O.N=C=O
InChIInChI=1S/2C5H10.2CHNO/c2*1-3-5-4-2;2*2-1-3/h2*3H,1,4-5H2,2H3;2*2H
InChIKeyCJMMFVDUFBVSDA-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.75
Rot. Bonds4

About isocyanic acid;bis(pent-1-ene)

isocyanic acid;bis(pent-1-ene) (PubChem CID 173231013) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is isocyanic acid;bis(pent-1-ene).

Molecular Properties

Compound Nameisocyanic acid;bis(pent-1-ene)
PubChem CID173231013
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameisocyanic acid;bis(pent-1-ene)
SMILESC=CCCC.C=CCCC.N=C=O.N=C=O
InChIInChI=1S/2C5H10.2CHNO/c2*1-3-5-4-2;2*2-1-3/h2*3H,1,4-5H2,2H3;2*2H
InChIKeyCJMMFVDUFBVSDA-UHFFFAOYSA-N
XLogP3.75
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.75
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;bis(pent-1-ene)?
The IUPAC name of isocyanic acid;bis(pent-1-ene) (CID 173231013) is isocyanic acid;bis(pent-1-ene).
What is the SMILES notation for isocyanic acid;bis(pent-1-ene)?
The canonical SMILES for isocyanic acid;bis(pent-1-ene) is C=CCCC.C=CCCC.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;bis(pent-1-ene)?
The InChIKey is CJMMFVDUFBVSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H10.2CHNO/c2*1-3-5-4-2;2*2-1-3/h2*3H,1,4-5H2,2H3;2*2H.
What are the key properties of isocyanic acid;bis(pent-1-ene)?
isocyanic acid;bis(pent-1-ene) has a molecular weight of 226.32 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;bis(pent-1-ene) is sourced from PubChem (CID 173231013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).