3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxolan-3-ol

C9H16ClNO2 — CID 106100576

IUPAC3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxolan-3-ol
SMILESOC1(CNC/C=C/CCl)CCOC1
InChIInChI=1S/C9H16ClNO2/c10-4-1-2-5-11-7-9(12)3-6-13-8-9/h1-2,11-12H,3-8H2/b2-1+
InChIKeyAPTFMSBVTPIFOJ-OWOJBTEDSA-N
MW205.68 g/mol
LogP0.52
Rot. Bonds5

About 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxolan-3-ol

3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxolan-3-ol (PubChem CID 106100576) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxolan-3-ol
PubChem CID106100576
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Name3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxolan-3-ol
SMILESOC1(CNC/C=C/CCl)CCOC1
InChIInChI=1S/C9H16ClNO2/c10-4-1-2-5-11-7-9(12)3-6-13-8-9/h1-2,11-12H,3-8H2/b2-1+
InChIKeyAPTFMSBVTPIFOJ-OWOJBTEDSA-N
XLogP0.52
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxolan-3-ol (CID 106100576) is 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxolan-3-ol is OC1(CNC/C=C/CCl)CCOC1.
What is the InChIKey of 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxolan-3-ol?
The InChIKey is APTFMSBVTPIFOJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H16ClNO2/c10-4-1-2-5-11-7-9(12)3-6-13-8-9/h1-2,11-12H,3-8H2/b2-1+.
What are the key properties of 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxolan-3-ol?
3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxolan-3-ol has a molecular weight of 205.68 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]oxolan-3-ol is sourced from PubChem (CID 106100576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).