(Z)-5-isocyanatopent-4-en-1-ol

C6H9NO2 — CID 117266992

IUPAC(Z)-5-isocyanatopent-4-en-1-ol
SMILESO=C=N/C=C\CCCO
InChIInChI=1S/C6H9NO2/c8-5-3-1-2-4-7-6-9/h2,4,8H,1,3,5H2/b4-2-
InChIKeyFHWYFHONVKFAKL-RQOWECAXSA-N
MW127.14 g/mol
LogP0.61
Rot. Bonds4

About (Z)-5-isocyanatopent-4-en-1-ol

(Z)-5-isocyanatopent-4-en-1-ol (PubChem CID 117266992) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (Z)-5-isocyanatopent-4-en-1-ol.

Molecular Properties

Compound Name(Z)-5-isocyanatopent-4-en-1-ol
PubChem CID117266992
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(Z)-5-isocyanatopent-4-en-1-ol
SMILESO=C=N/C=C\CCCO
InChIInChI=1S/C6H9NO2/c8-5-3-1-2-4-7-6-9/h2,4,8H,1,3,5H2/b4-2-
InChIKeyFHWYFHONVKFAKL-RQOWECAXSA-N
XLogP0.61
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-isocyanatohexadec-1-ene
CID 54347756
(E)-1-isocyanatooct-1-ene
CID 12573464
4-isocyanatobut-3-enoyl chloride
CID 173263420
hex-2-ene-1,6-diol;hex-3-ene-1,6-diol
CID 173026938
(E)-7-hydroxyhept-2-enal
CID 88503133
(Z)-6-methylhept-4-en-1-ol
CID 13494537
(E)-nonadec-4-en-1-ol
CID 87881885
5-bromopent-4-en-1-ol
CID 78088319
hexadec-8-ene-1,16-diol
CID 54395986
(Z)-hept-4-en-1-ol
CID 5367536
(E)-7-iodohept-4-en-1-ol
CID 6376837
(4E,6E)-pentacosa-4,6-dien-1-ol
CID 118460624

Frequently Asked Questions

What is the IUPAC name of (Z)-5-isocyanatopent-4-en-1-ol?
The IUPAC name of (Z)-5-isocyanatopent-4-en-1-ol (CID 117266992) is (Z)-5-isocyanatopent-4-en-1-ol.
What is the SMILES notation for (Z)-5-isocyanatopent-4-en-1-ol?
The canonical SMILES for (Z)-5-isocyanatopent-4-en-1-ol is O=C=N/C=C\CCCO.
What is the InChIKey of (Z)-5-isocyanatopent-4-en-1-ol?
The InChIKey is FHWYFHONVKFAKL-RQOWECAXSA-N. The full InChI is InChI=1S/C6H9NO2/c8-5-3-1-2-4-7-6-9/h2,4,8H,1,3,5H2/b4-2-.
What are the key properties of (Z)-5-isocyanatopent-4-en-1-ol?
(Z)-5-isocyanatopent-4-en-1-ol has a molecular weight of 127.14 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-isocyanatopent-4-en-1-ol is sourced from PubChem (CID 117266992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).