(Z)-1-isocyanatoprop-1-ene

C4H5NO — CID 20838864

IUPAC(Z)-1-isocyanatoprop-1-ene
SMILESC/C=C\N=C=O
InChIInChI=1S/C4H5NO/c1-2-3-5-4-6/h2-3H,1H3/b3-2-
InChIKeyQWBNZGHJDZEJBE-IHWYPQMZSA-N
MW83.09 g/mol
LogP0.86
Rot. Bonds1

About (Z)-1-isocyanatoprop-1-ene

(Z)-1-isocyanatoprop-1-ene (PubChem CID 20838864) has the molecular formula C4H5NO and a molecular weight of 83.09 g/mol. Its IUPAC name is (Z)-1-isocyanatoprop-1-ene.

Molecular Properties

Compound Name(Z)-1-isocyanatoprop-1-ene
PubChem CID20838864
Molecular FormulaC4H5NO
Molecular Weight83.09 g/mol
Exact Mass83.04
IUPAC Name(Z)-1-isocyanatoprop-1-ene
SMILESC/C=C\N=C=O
InChIInChI=1S/C4H5NO/c1-2-3-5-4-6/h2-3H,1H3/b3-2-
InChIKeyQWBNZGHJDZEJBE-IHWYPQMZSA-N
XLogP0.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.09
LogP ≤ 50.86
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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Related Compounds

1-Isocyanato-1-propene
CID 107584
Propenyl isocyanate
CID 6437336
1-Isocyanatobuta-1,2-diene
CID 15688707
trans,trans-1,3-Pentadienyl isocyanate
CID 20283196
1-Isocyanatohex-1-ene
CID 57211027
(E)-1-isocyanatopent-1-ene
CID 11815310
(E)-1-isocyanatobut-1-ene
CID 12573461
(E)-1-isocyanato-3-methylbut-1-ene
CID 12573463
(1E)-1-isocyanatobuta-1,3-diene
CID 19905144
(1E,3E)-1,4-diisocyanatobuta-1,3-diene
CID 21900990
1-Isocyanatobut-1-ene
CID 53735477
1-Isocyanato-3-methylbut-1-ene
CID 53753147

Frequently Asked Questions

What is the IUPAC name of (Z)-1-isocyanatoprop-1-ene?
The IUPAC name of (Z)-1-isocyanatoprop-1-ene (CID 20838864) is (Z)-1-isocyanatoprop-1-ene.
What is the SMILES notation for (Z)-1-isocyanatoprop-1-ene?
The canonical SMILES for (Z)-1-isocyanatoprop-1-ene is C/C=C\N=C=O.
What is the InChIKey of (Z)-1-isocyanatoprop-1-ene?
The InChIKey is QWBNZGHJDZEJBE-IHWYPQMZSA-N. The full InChI is InChI=1S/C4H5NO/c1-2-3-5-4-6/h2-3H,1H3/b3-2-.
What are the key properties of (Z)-1-isocyanatoprop-1-ene?
(Z)-1-isocyanatoprop-1-ene has a molecular weight of 83.09 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-isocyanatoprop-1-ene is sourced from PubChem (CID 20838864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).