(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal

C9H15NO3 — CID 171628813

IUPAC(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal
SMILESCN(/C=C\C=O)C1CCC(CO)O1
InChIInChI=1S/C9H15NO3/c1-10(5-2-6-11)9-4-3-8(7-12)13-9/h2,5-6,8-9,12H,3-4,7H2,1H3/b5-2-
InChIKeyISVBJDJFMCOKSY-DJWKRKHSSA-N
MW185.22 g/mol
LogP0.13
Rot. Bonds4

About (Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal

(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal (PubChem CID 171628813) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal
PubChem CID171628813
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal
SMILESCN(/C=C\C=O)C1CCC(CO)O1
InChIInChI=1S/C9H15NO3/c1-10(5-2-6-11)9-4-3-8(7-12)13-9/h2,5-6,8-9,12H,3-4,7H2,1H3/b5-2-
InChIKeyISVBJDJFMCOKSY-DJWKRKHSSA-N
XLogP0.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal?
The IUPAC name of (Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal (CID 171628813) is (Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal.
What is the SMILES notation for (Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal?
The canonical SMILES for (Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal is CN(/C=C\C=O)C1CCC(CO)O1.
What is the InChIKey of (Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal?
The InChIKey is ISVBJDJFMCOKSY-DJWKRKHSSA-N. The full InChI is InChI=1S/C9H15NO3/c1-10(5-2-6-11)9-4-3-8(7-12)13-9/h2,5-6,8-9,12H,3-4,7H2,1H3/b5-2-.
What are the key properties of (Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal?
(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal has a molecular weight of 185.22 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal is sourced from PubChem (CID 171628813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).