(Z)-1-isocyanato-2-methylbut-1-ene

C6H9NO — CID 12573462

IUPAC(Z)-1-isocyanato-2-methylbut-1-ene
SMILESCC/C(C)=C\N=C=O
InChIInChI=1S/C6H9NO/c1-3-6(2)4-7-5-8/h4H,3H2,1-2H3/b6-4-
InChIKeyJJCHZRBLZMGQRD-XQRVVYSFSA-N
MW111.14 g/mol
LogP1.64
Rot. Bonds2

About (Z)-1-isocyanato-2-methylbut-1-ene

(Z)-1-isocyanato-2-methylbut-1-ene (PubChem CID 12573462) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (Z)-1-isocyanato-2-methylbut-1-ene.

Molecular Properties

Compound Name(Z)-1-isocyanato-2-methylbut-1-ene
PubChem CID12573462
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(Z)-1-isocyanato-2-methylbut-1-ene
SMILESCC/C(C)=C\N=C=O
InChIInChI=1S/C6H9NO/c1-3-6(2)4-7-5-8/h4H,3H2,1-2H3/b6-4-
InChIKeyJJCHZRBLZMGQRD-XQRVVYSFSA-N
XLogP1.64
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 ≤ 51.64
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 (Z)-1-isocyanato-2-methylbut-1-ene?
The IUPAC name of (Z)-1-isocyanato-2-methylbut-1-ene (CID 12573462) is (Z)-1-isocyanato-2-methylbut-1-ene.
What is the SMILES notation for (Z)-1-isocyanato-2-methylbut-1-ene?
The canonical SMILES for (Z)-1-isocyanato-2-methylbut-1-ene is CC/C(C)=C\N=C=O.
What is the InChIKey of (Z)-1-isocyanato-2-methylbut-1-ene?
The InChIKey is JJCHZRBLZMGQRD-XQRVVYSFSA-N. The full InChI is InChI=1S/C6H9NO/c1-3-6(2)4-7-5-8/h4H,3H2,1-2H3/b6-4-.
What are the key properties of (Z)-1-isocyanato-2-methylbut-1-ene?
(Z)-1-isocyanato-2-methylbut-1-ene has a molecular weight of 111.14 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-isocyanato-2-methylbut-1-ene is sourced from PubChem (CID 12573462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).