(E)-1-isocyanato-3-methylbut-1-ene

C6H9NO — CID 12573463

IUPAC(E)-1-isocyanato-3-methylbut-1-ene
SMILESCC(C)/C=C/N=C=O
InChIInChI=1S/C6H9NO/c1-6(2)3-4-7-5-8/h3-4,6H,1-2H3/b4-3+
InChIKeyDCOVNGPBTDQOGF-ONEGZZNKSA-N
MW111.14 g/mol
LogP1.49
Rot. Bonds2

About (E)-1-isocyanato-3-methylbut-1-ene

(E)-1-isocyanato-3-methylbut-1-ene (PubChem CID 12573463) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (E)-1-isocyanato-3-methylbut-1-ene.

Molecular Properties

Compound Name(E)-1-isocyanato-3-methylbut-1-ene
PubChem CID12573463
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(E)-1-isocyanato-3-methylbut-1-ene
SMILESCC(C)/C=C/N=C=O
InChIInChI=1S/C6H9NO/c1-6(2)3-4-7-5-8/h3-4,6H,1-2H3/b4-3+
InChIKeyDCOVNGPBTDQOGF-ONEGZZNKSA-N
XLogP1.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-isocyanato-3-methylbut-1-ene?
The IUPAC name of (E)-1-isocyanato-3-methylbut-1-ene (CID 12573463) is (E)-1-isocyanato-3-methylbut-1-ene.
What is the SMILES notation for (E)-1-isocyanato-3-methylbut-1-ene?
The canonical SMILES for (E)-1-isocyanato-3-methylbut-1-ene is CC(C)/C=C/N=C=O.
What is the InChIKey of (E)-1-isocyanato-3-methylbut-1-ene?
The InChIKey is DCOVNGPBTDQOGF-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H9NO/c1-6(2)3-4-7-5-8/h3-4,6H,1-2H3/b4-3+.
What are the key properties of (E)-1-isocyanato-3-methylbut-1-ene?
(E)-1-isocyanato-3-methylbut-1-ene has a molecular weight of 111.14 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-isocyanato-3-methylbut-1-ene is sourced from PubChem (CID 12573463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).