(Z)-4-(1-methylimidazol-2-yl)pent-3-en-2-one

C9H12N2O — CID 131359263

IUPAC(Z)-4-(1-methylimidazol-2-yl)pent-3-en-2-one
SMILESCC(=O)/C=C(/C)c1nccn1C
InChIInChI=1S/C9H12N2O/c1-7(6-8(2)12)9-10-4-5-11(9)3/h4-6H,1-3H3/b7-6-
InChIKeyHBOGKOTXMFTTLS-SREVYHEPSA-N
MW164.21 g/mol
LogP1.41
Rot. Bonds2

About (Z)-4-(1-methylimidazol-2-yl)pent-3-en-2-one

(Z)-4-(1-methylimidazol-2-yl)pent-3-en-2-one (PubChem CID 131359263) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is (Z)-4-(1-methylimidazol-2-yl)pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(1-methylimidazol-2-yl)pent-3-en-2-one
PubChem CID131359263
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name(Z)-4-(1-methylimidazol-2-yl)pent-3-en-2-one
SMILESCC(=O)/C=C(/C)c1nccn1C
InChIInChI=1S/C9H12N2O/c1-7(6-8(2)12)9-10-4-5-11(9)3/h4-6H,1-3H3/b7-6-
InChIKeyHBOGKOTXMFTTLS-SREVYHEPSA-N
XLogP1.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1-methylimidazol-2-yl)pent-3-en-2-one?
The IUPAC name of (Z)-4-(1-methylimidazol-2-yl)pent-3-en-2-one (CID 131359263) is (Z)-4-(1-methylimidazol-2-yl)pent-3-en-2-one.
What is the SMILES notation for (Z)-4-(1-methylimidazol-2-yl)pent-3-en-2-one?
The canonical SMILES for (Z)-4-(1-methylimidazol-2-yl)pent-3-en-2-one is CC(=O)/C=C(/C)c1nccn1C.
What is the InChIKey of (Z)-4-(1-methylimidazol-2-yl)pent-3-en-2-one?
The InChIKey is HBOGKOTXMFTTLS-SREVYHEPSA-N. The full InChI is InChI=1S/C9H12N2O/c1-7(6-8(2)12)9-10-4-5-11(9)3/h4-6H,1-3H3/b7-6-.
What are the key properties of (Z)-4-(1-methylimidazol-2-yl)pent-3-en-2-one?
(Z)-4-(1-methylimidazol-2-yl)pent-3-en-2-one has a molecular weight of 164.21 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1-methylimidazol-2-yl)pent-3-en-2-one is sourced from PubChem (CID 131359263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).