(3S)-3-(isocyanatomethyl)oxolane

C6H9NO2 — CID 95014450

IUPAC(3S)-3-(isocyanatomethyl)oxolane
SMILESO=C=NC[C@@H]1CCOC1
InChIInChI=1S/C6H9NO2/c8-5-7-3-6-1-2-9-4-6/h6H,1-4H2/t6-/m0/s1
InChIKeyRGWWNWXLGWYJLV-LURJTMIESA-N
MW127.14 g/mol
LogP0.36
Rot. Bonds2

About (3S)-3-(isocyanatomethyl)oxolane

(3S)-3-(isocyanatomethyl)oxolane (PubChem CID 95014450) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (3S)-3-(isocyanatomethyl)oxolane.

Molecular Properties

Compound Name(3S)-3-(isocyanatomethyl)oxolane
PubChem CID95014450
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(3S)-3-(isocyanatomethyl)oxolane
SMILESO=C=NC[C@@H]1CCOC1
InChIInChI=1S/C6H9NO2/c8-5-7-3-6-1-2-9-4-6/h6H,1-4H2/t6-/m0/s1
InChIKeyRGWWNWXLGWYJLV-LURJTMIESA-N
XLogP0.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.36
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

trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane
CID 87195035
cis-(1S,3R)-1,3-bis(isocyanatomethyl)cyclohexane
CID 86638773
3-(3-isothiocyanatopropyl)oxolane
CID 131227511
isocyanatomethylcyclohexane;isocyanic acid
CID 139385004
3-(bromomethyl)oxolane
CID 14173422
3-ethyloxolane
CID 10996972
(3R)-3-isocyanatooxolane
CID 86627733
1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane
CID 151555324
dihydroxy(oxo)silane;oxolan-3-ylmethanol
CID 70548598
1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one
CID 103986313
(3S)-3-(2-iodoethyl)oxolane
CID 97296763
oxan-4-ylmethanol;oxolan-3-ylmethanol
CID 159525892

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(isocyanatomethyl)oxolane?
The IUPAC name of (3S)-3-(isocyanatomethyl)oxolane (CID 95014450) is (3S)-3-(isocyanatomethyl)oxolane.
What is the SMILES notation for (3S)-3-(isocyanatomethyl)oxolane?
The canonical SMILES for (3S)-3-(isocyanatomethyl)oxolane is O=C=NC[C@@H]1CCOC1.
What is the InChIKey of (3S)-3-(isocyanatomethyl)oxolane?
The InChIKey is RGWWNWXLGWYJLV-LURJTMIESA-N. The full InChI is InChI=1S/C6H9NO2/c8-5-7-3-6-1-2-9-4-6/h6H,1-4H2/t6-/m0/s1.
What are the key properties of (3S)-3-(isocyanatomethyl)oxolane?
(3S)-3-(isocyanatomethyl)oxolane has a molecular weight of 127.14 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(isocyanatomethyl)oxolane is sourced from PubChem (CID 95014450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).