(Z)-3-(3,4-dihydro-2H-pyrrol-5-yl)-4-hydroxypent-3-en-2-one

C9H13NO2 — CID 135459378

IUPAC(Z)-3-(3,4-dihydro-2H-pyrrol-5-yl)-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C(C1=NCCC1)=C(/C)O
InChIInChI=1S/C9H13NO2/c1-6(11)9(7(2)12)8-4-3-5-10-8/h11H,3-5H2,1-2H3/b9-6+
InChIKeyDFTJABIZJCFVNJ-RMKNXTFCSA-N
MW167.21 g/mol
LogP1.64
Rot. Bonds2

About (Z)-3-(3,4-dihydro-2H-pyrrol-5-yl)-4-hydroxypent-3-en-2-one

(Z)-3-(3,4-dihydro-2H-pyrrol-5-yl)-4-hydroxypent-3-en-2-one (PubChem CID 135459378) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (Z)-3-(3,4-dihydro-2H-pyrrol-5-yl)-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-(3,4-dihydro-2H-pyrrol-5-yl)-4-hydroxypent-3-en-2-one
PubChem CID135459378
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(Z)-3-(3,4-dihydro-2H-pyrrol-5-yl)-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C(C1=NCCC1)=C(/C)O
InChIInChI=1S/C9H13NO2/c1-6(11)9(7(2)12)8-4-3-5-10-8/h11H,3-5H2,1-2H3/b9-6+
InChIKeyDFTJABIZJCFVNJ-RMKNXTFCSA-N
XLogP1.64
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-(3,4-dihydro-2H-pyrrol-5-yl)-4-hydroxypent-3-en-2-one?
The IUPAC name of (Z)-3-(3,4-dihydro-2H-pyrrol-5-yl)-4-hydroxypent-3-en-2-one (CID 135459378) is (Z)-3-(3,4-dihydro-2H-pyrrol-5-yl)-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (Z)-3-(3,4-dihydro-2H-pyrrol-5-yl)-4-hydroxypent-3-en-2-one?
The canonical SMILES for (Z)-3-(3,4-dihydro-2H-pyrrol-5-yl)-4-hydroxypent-3-en-2-one is CC(=O)/C(C1=NCCC1)=C(/C)O.
What is the InChIKey of (Z)-3-(3,4-dihydro-2H-pyrrol-5-yl)-4-hydroxypent-3-en-2-one?
The InChIKey is DFTJABIZJCFVNJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6(11)9(7(2)12)8-4-3-5-10-8/h11H,3-5H2,1-2H3/b9-6+.
What are the key properties of (Z)-3-(3,4-dihydro-2H-pyrrol-5-yl)-4-hydroxypent-3-en-2-one?
(Z)-3-(3,4-dihydro-2H-pyrrol-5-yl)-4-hydroxypent-3-en-2-one has a molecular weight of 167.21 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dihydro-2H-pyrrol-5-yl)-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135459378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).