1-iminopenta-1,4-dien-3-one

C5H5NO — CID 135692459

IUPAC1-iminopenta-1,4-dien-3-one
SMILESC=CC(=O)C=C=N
InChIInChI=1S/C5H5NO/c1-2-5(7)3-4-6/h2-3,6H,1H2
InChIKeyQMXTZPWLRXKCNO-UHFFFAOYSA-N
MW95.10 g/mol
LogP0.55
Rot. Bonds2

About 1-iminopenta-1,4-dien-3-one

1-iminopenta-1,4-dien-3-one (PubChem CID 135692459) has the molecular formula C5H5NO and a molecular weight of 95.10 g/mol. Its IUPAC name is 1-iminopenta-1,4-dien-3-one.

Molecular Properties

Compound Name1-iminopenta-1,4-dien-3-one
PubChem CID135692459
Molecular FormulaC5H5NO
Molecular Weight95.10 g/mol
Exact Mass95.04
IUPAC Name1-iminopenta-1,4-dien-3-one
SMILESC=CC(=O)C=C=N
InChIInChI=1S/C5H5NO/c1-2-5(7)3-4-6/h2-3,6H,1H2
InChIKeyQMXTZPWLRXKCNO-UHFFFAOYSA-N
XLogP0.55
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.10
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methane;penta-1,4-dien-3-one
CID 174748125
penta-1,4-dien-3-one;urea
CID 88518142
3-(oxomethylidene)penta-1,4-diene-1,5-dione;tris(prop-2-enoic acid)
CID 161324084
N,N-dimethylprop-2-enamide;isocyanic acid
CID 172679295
propa-1,2-diene;prop-2-enoic acid
CID 87528700
carbon dioxide;prop-2-enoic acid
CID 91485631
4,5-dihydroxyocta-1,7-diene-3,6-dione
CID 88509439
buta-2,3-dienoic acid;ethene;prop-2-enoic acid
CID 88755428
CID 151076030
CID 151076030
prop-2-enoic acid;hydrochloride
CID 22354205
bis(prop-2-enoic acid);hydrochloride
CID 88811054
CID 87061462
CID 87061462

Frequently Asked Questions

What is the IUPAC name of 1-iminopenta-1,4-dien-3-one?
The IUPAC name of 1-iminopenta-1,4-dien-3-one (CID 135692459) is 1-iminopenta-1,4-dien-3-one.
What is the SMILES notation for 1-iminopenta-1,4-dien-3-one?
The canonical SMILES for 1-iminopenta-1,4-dien-3-one is C=CC(=O)C=C=N.
What is the InChIKey of 1-iminopenta-1,4-dien-3-one?
The InChIKey is QMXTZPWLRXKCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO/c1-2-5(7)3-4-6/h2-3,6H,1H2.
What are the key properties of 1-iminopenta-1,4-dien-3-one?
1-iminopenta-1,4-dien-3-one has a molecular weight of 95.10 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iminopenta-1,4-dien-3-one is sourced from PubChem (CID 135692459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).