1-[1-(3,3-dihydroxyprop-1-en-2-yl)cyclopropyl]-2-iminoethanone

C8H11NO3 — CID 130240709

IUPAC1-[1-(3,3-dihydroxyprop-1-en-2-yl)cyclopropyl]-2-iminoethanone
SMILES[H]/N=C/C(=O)C1(C(=C)C(O)O)CC1
InChIInChI=1S/C8H11NO3/c1-5(7(11)12)8(2-3-8)6(10)4-9/h4,7,9,11-12H,1-3H2/b9-4+
InChIKeyWTMSDVOWGZWCBA-RUDMXATFSA-N
MW169.18 g/mol
LogP-0.15
Rot. Bonds4

About 1-[1-(3,3-dihydroxyprop-1-en-2-yl)cyclopropyl]-2-iminoethanone

1-[1-(3,3-dihydroxyprop-1-en-2-yl)cyclopropyl]-2-iminoethanone (PubChem CID 130240709) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1-[1-(3,3-dihydroxyprop-1-en-2-yl)cyclopropyl]-2-iminoethanone.

Molecular Properties

Compound Name1-[1-(3,3-dihydroxyprop-1-en-2-yl)cyclopropyl]-2-iminoethanone
PubChem CID130240709
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name1-[1-(3,3-dihydroxyprop-1-en-2-yl)cyclopropyl]-2-iminoethanone
SMILES[H]/N=C/C(=O)C1(C(=C)C(O)O)CC1
InChIInChI=1S/C8H11NO3/c1-5(7(11)12)8(2-3-8)6(10)4-9/h4,7,9,11-12H,1-3H2/b9-4+
InChIKeyWTMSDVOWGZWCBA-RUDMXATFSA-N
XLogP-0.15
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-dihydroxyprop-1-en-2-yl)cyclopropyl]-2-iminoethanone?
The IUPAC name of 1-[1-(3,3-dihydroxyprop-1-en-2-yl)cyclopropyl]-2-iminoethanone (CID 130240709) is 1-[1-(3,3-dihydroxyprop-1-en-2-yl)cyclopropyl]-2-iminoethanone.
What is the SMILES notation for 1-[1-(3,3-dihydroxyprop-1-en-2-yl)cyclopropyl]-2-iminoethanone?
The canonical SMILES for 1-[1-(3,3-dihydroxyprop-1-en-2-yl)cyclopropyl]-2-iminoethanone is [H]/N=C/C(=O)C1(C(=C)C(O)O)CC1.
What is the InChIKey of 1-[1-(3,3-dihydroxyprop-1-en-2-yl)cyclopropyl]-2-iminoethanone?
The InChIKey is WTMSDVOWGZWCBA-RUDMXATFSA-N. The full InChI is InChI=1S/C8H11NO3/c1-5(7(11)12)8(2-3-8)6(10)4-9/h4,7,9,11-12H,1-3H2/b9-4+.
What are the key properties of 1-[1-(3,3-dihydroxyprop-1-en-2-yl)cyclopropyl]-2-iminoethanone?
1-[1-(3,3-dihydroxyprop-1-en-2-yl)cyclopropyl]-2-iminoethanone has a molecular weight of 169.18 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-dihydroxyprop-1-en-2-yl)cyclopropyl]-2-iminoethanone is sourced from PubChem (CID 130240709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).