(Z)-N-(2-methylpropyl)-4-oxobut-2-enamide

C8H13NO2 — CID 88891397

IUPAC(Z)-N-(2-methylpropyl)-4-oxobut-2-enamide
SMILESCC(C)CNC(=O)/C=C\C=O
InChIInChI=1S/C8H13NO2/c1-7(2)6-9-8(11)4-3-5-10/h3-5,7H,6H2,1-2H3,(H,9,11)/b4-3-
InChIKeyKQMQLQHRLGQGPE-ARJAWSKDSA-N
MW155.20 g/mol
LogP0.51
Rot. Bonds4

About (Z)-N-(2-methylpropyl)-4-oxobut-2-enamide

(Z)-N-(2-methylpropyl)-4-oxobut-2-enamide (PubChem CID 88891397) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (Z)-N-(2-methylpropyl)-4-oxobut-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-methylpropyl)-4-oxobut-2-enamide
PubChem CID88891397
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(Z)-N-(2-methylpropyl)-4-oxobut-2-enamide
SMILESCC(C)CNC(=O)/C=C\C=O
InChIInChI=1S/C8H13NO2/c1-7(2)6-9-8(11)4-3-5-10/h3-5,7H,6H2,1-2H3,(H,9,11)/b4-3-
InChIKeyKQMQLQHRLGQGPE-ARJAWSKDSA-N
XLogP0.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-N-(2-methylpropyl)-4-oxobut-2-enamide?
The IUPAC name of (Z)-N-(2-methylpropyl)-4-oxobut-2-enamide (CID 88891397) is (Z)-N-(2-methylpropyl)-4-oxobut-2-enamide.
What is the SMILES notation for (Z)-N-(2-methylpropyl)-4-oxobut-2-enamide?
The canonical SMILES for (Z)-N-(2-methylpropyl)-4-oxobut-2-enamide is CC(C)CNC(=O)/C=C\C=O.
What is the InChIKey of (Z)-N-(2-methylpropyl)-4-oxobut-2-enamide?
The InChIKey is KQMQLQHRLGQGPE-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H13NO2/c1-7(2)6-9-8(11)4-3-5-10/h3-5,7H,6H2,1-2H3,(H,9,11)/b4-3-.
What are the key properties of (Z)-N-(2-methylpropyl)-4-oxobut-2-enamide?
(Z)-N-(2-methylpropyl)-4-oxobut-2-enamide has a molecular weight of 155.20 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-methylpropyl)-4-oxobut-2-enamide is sourced from PubChem (CID 88891397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).