(Z)-1-isocyanato-4-methoxybut-2-ene

C6H9NO2 — CID 117268152

IUPAC(Z)-1-isocyanato-4-methoxybut-2-ene
SMILESCOC/C=C\CN=C=O
InChIInChI=1S/C6H9NO2/c1-9-5-3-2-4-7-6-8/h2-3H,4-5H2,1H3/b3-2-
InChIKeyYBWBSDUNQMGJAJ-IHWYPQMZSA-N
MW127.14 g/mol
LogP0.52
Rot. Bonds4

About (Z)-1-isocyanato-4-methoxybut-2-ene

(Z)-1-isocyanato-4-methoxybut-2-ene (PubChem CID 117268152) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (Z)-1-isocyanato-4-methoxybut-2-ene.

Molecular Properties

Compound Name(Z)-1-isocyanato-4-methoxybut-2-ene
PubChem CID117268152
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(Z)-1-isocyanato-4-methoxybut-2-ene
SMILESCOC/C=C\CN=C=O
InChIInChI=1S/C6H9NO2/c1-9-5-3-2-4-7-6-8/h2-3H,4-5H2,1H3/b3-2-
InChIKeyYBWBSDUNQMGJAJ-IHWYPQMZSA-N
XLogP0.52
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (Z)-1-isocyanato-4-methoxybut-2-ene?
The IUPAC name of (Z)-1-isocyanato-4-methoxybut-2-ene (CID 117268152) is (Z)-1-isocyanato-4-methoxybut-2-ene.
What is the SMILES notation for (Z)-1-isocyanato-4-methoxybut-2-ene?
The canonical SMILES for (Z)-1-isocyanato-4-methoxybut-2-ene is COC/C=C\CN=C=O.
What is the InChIKey of (Z)-1-isocyanato-4-methoxybut-2-ene?
The InChIKey is YBWBSDUNQMGJAJ-IHWYPQMZSA-N. The full InChI is InChI=1S/C6H9NO2/c1-9-5-3-2-4-7-6-8/h2-3H,4-5H2,1H3/b3-2-.
What are the key properties of (Z)-1-isocyanato-4-methoxybut-2-ene?
(Z)-1-isocyanato-4-methoxybut-2-ene has a molecular weight of 127.14 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-isocyanato-4-methoxybut-2-ene is sourced from PubChem (CID 117268152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).