(Z)-1-isocyanatobut-2-ene

C5H7NO — CID 117268005

IUPAC(Z)-1-isocyanatobut-2-ene
SMILESC/C=C\CN=C=O
InChIInChI=1S/C5H7NO/c1-2-3-4-6-5-7/h2-3H,4H2,1H3/b3-2-
InChIKeyDQMXTSGKNCCBHC-IHWYPQMZSA-N
MW97.12 g/mol
LogP0.90
Rot. Bonds2

About (Z)-1-isocyanatobut-2-ene

(Z)-1-isocyanatobut-2-ene (PubChem CID 117268005) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is (Z)-1-isocyanatobut-2-ene.

Molecular Properties

Compound Name(Z)-1-isocyanatobut-2-ene
PubChem CID117268005
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name(Z)-1-isocyanatobut-2-ene
SMILESC/C=C\CN=C=O
InChIInChI=1S/C5H7NO/c1-2-3-4-6-5-7/h2-3H,4H2,1H3/b3-2-
InChIKeyDQMXTSGKNCCBHC-IHWYPQMZSA-N
XLogP0.90
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 50.90
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-isocyanatobut-2-ene?
The IUPAC name of (Z)-1-isocyanatobut-2-ene (CID 117268005) is (Z)-1-isocyanatobut-2-ene.
What is the SMILES notation for (Z)-1-isocyanatobut-2-ene?
The canonical SMILES for (Z)-1-isocyanatobut-2-ene is C/C=C\CN=C=O.
What is the InChIKey of (Z)-1-isocyanatobut-2-ene?
The InChIKey is DQMXTSGKNCCBHC-IHWYPQMZSA-N. The full InChI is InChI=1S/C5H7NO/c1-2-3-4-6-5-7/h2-3H,4H2,1H3/b3-2-.
What are the key properties of (Z)-1-isocyanatobut-2-ene?
(Z)-1-isocyanatobut-2-ene has a molecular weight of 97.12 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-isocyanatobut-2-ene is sourced from PubChem (CID 117268005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).