3-[(Z)-3-isocyanatoprop-2-enyl]oxane

C9H13NO2 — CID 117267057

IUPAC3-[(Z)-3-isocyanatoprop-2-enyl]oxane
SMILESO=C=N/C=C\CC1CCCOC1
InChIInChI=1S/C9H13NO2/c11-8-10-5-1-3-9-4-2-6-12-7-9/h1,5,9H,2-4,6-7H2/b5-1-
InChIKeyCHLDHWCESVVCTK-KTAJNNJTSA-N
MW167.21 g/mol
LogP1.65
Rot. Bonds3

About 3-[(Z)-3-isocyanatoprop-2-enyl]oxane

3-[(Z)-3-isocyanatoprop-2-enyl]oxane (PubChem CID 117267057) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-[(Z)-3-isocyanatoprop-2-enyl]oxane.

Molecular Properties

Compound Name3-[(Z)-3-isocyanatoprop-2-enyl]oxane
PubChem CID117267057
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-[(Z)-3-isocyanatoprop-2-enyl]oxane
SMILESO=C=N/C=C\CC1CCCOC1
InChIInChI=1S/C9H13NO2/c11-8-10-5-1-3-9-4-2-6-12-7-9/h1,5,9H,2-4,6-7H2/b5-1-
InChIKeyCHLDHWCESVVCTK-KTAJNNJTSA-N
XLogP1.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-5-(oxan-3-yl)pent-3-enoate
CID 117267802
3-[(Z)-3-isocyanatoprop-2-enyl]-1-propan-2-ylpyrrolidine
CID 117267015
2-(oxan-3-yl)acetonitrile
CID 25220429
(Z)-5-(oxolan-3-yl)pent-3-en-1-ol
CID 117267415
1-[(3S)-oxan-3-yl]-N-[[(3S)-oxan-3-yl]methyl]methanamine
CID 129371205
(3S)-3-(isocyanatomethyl)oxolane
CID 95014450
3-(1-isocyanatoethenyl)oxane
CID 117267156
1-(oxan-3-yl)propan-2-amine
CID 63737520
3-(2-bromopropyl)oxane
CID 164664099
3-(2-chloroethyl)oxane
CID 64867917
oxane-3-carbaldehyde;oxan-3-ylmethanol
CID 159628302
(2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid
CID 129372190

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-isocyanatoprop-2-enyl]oxane?
The IUPAC name of 3-[(Z)-3-isocyanatoprop-2-enyl]oxane (CID 117267057) is 3-[(Z)-3-isocyanatoprop-2-enyl]oxane.
What is the SMILES notation for 3-[(Z)-3-isocyanatoprop-2-enyl]oxane?
The canonical SMILES for 3-[(Z)-3-isocyanatoprop-2-enyl]oxane is O=C=N/C=C\CC1CCCOC1.
What is the InChIKey of 3-[(Z)-3-isocyanatoprop-2-enyl]oxane?
The InChIKey is CHLDHWCESVVCTK-KTAJNNJTSA-N. The full InChI is InChI=1S/C9H13NO2/c11-8-10-5-1-3-9-4-2-6-12-7-9/h1,5,9H,2-4,6-7H2/b5-1-.
What are the key properties of 3-[(Z)-3-isocyanatoprop-2-enyl]oxane?
3-[(Z)-3-isocyanatoprop-2-enyl]oxane has a molecular weight of 167.21 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-isocyanatoprop-2-enyl]oxane is sourced from PubChem (CID 117267057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).