[(Z)-2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]iminobut-1-enyl]thallium

C9H12NOTl — CID 163923023

IUPAC[(Z)-2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]iminobut-1-enyl]thallium
SMILESCC(=C/[Tl])/C(C)=N/C=C(\C)C=O
InChIInChI=1S/C9H12NO.Tl/c1-7(2)9(4)10-5-8(3)6-11;/h1,5-6H,2-4H3;/b7-1?,8-5+,10-9+;
InChIKeyRCBMRCLKZHPQSE-VWNCLAQCSA-N
MW354.58 g/mol
LogP1.62
Rot. Bonds3

About [(Z)-2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]iminobut-1-enyl]thallium

[(Z)-2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]iminobut-1-enyl]thallium (PubChem CID 163923023) has the molecular formula C9H12NOTl and a molecular weight of 354.58 g/mol. Its IUPAC name is [(Z)-2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]iminobut-1-enyl]thallium.

Molecular Properties

Compound Name[(Z)-2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]iminobut-1-enyl]thallium
PubChem CID163923023
Molecular FormulaC9H12NOTl
Molecular Weight354.58 g/mol
Exact Mass355.07
IUPAC Name[(Z)-2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]iminobut-1-enyl]thallium
SMILESCC(=C/[Tl])/C(C)=N/C=C(\C)C=O
InChIInChI=1S/C9H12NO.Tl/c1-7(2)9(4)10-5-8(3)6-11;/h1,5-6H,2-4H3;/b7-1?,8-5+,10-9+;
InChIKeyRCBMRCLKZHPQSE-VWNCLAQCSA-N
XLogP1.62
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.58
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(hexan-2-ylideneamino)-2-methylprop-2-enal
CID 88052103
2-Methylidene-3-methyliminobutanal
CID 123318056
2-[(1E)-2,3-dimethylbuta-1,3-dienyl]iminopropanal
CID 134389495
2-methylidene-3-[(Z)-prop-1-enyl]iminopent-4-enal
CID 134569787
butane;methane;(2E)-2-[(propan-2-ylideneamino)methylidene]butanal
CID 144118873
(2E)-2-(aminomethylidene)-3-ethyliminobutanal
CID 144348467
2-(Aminomethylidene)-3-methyliminobutanal
CID 148530432
2-(Aminomethylidene)-3-ethyliminobutanal
CID 173888691
(2E)-2-[(pentan-2-ylideneamino)methylidene]but-3-enal
CID 142311133
(2E)-2-[(propan-2-ylideneamino)methylidene]butanal
CID 144118874

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]iminobut-1-enyl]thallium?
The IUPAC name of [(Z)-2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]iminobut-1-enyl]thallium (CID 163923023) is [(Z)-2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]iminobut-1-enyl]thallium.
What is the SMILES notation for [(Z)-2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]iminobut-1-enyl]thallium?
The canonical SMILES for [(Z)-2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]iminobut-1-enyl]thallium is CC(=C/[Tl])/C(C)=N/C=C(\C)C=O.
What is the InChIKey of [(Z)-2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]iminobut-1-enyl]thallium?
The InChIKey is RCBMRCLKZHPQSE-VWNCLAQCSA-N. The full InChI is InChI=1S/C9H12NO.Tl/c1-7(2)9(4)10-5-8(3)6-11;/h1,5-6H,2-4H3;/b7-1?,8-5+,10-9+;.
What are the key properties of [(Z)-2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]iminobut-1-enyl]thallium?
[(Z)-2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]iminobut-1-enyl]thallium has a molecular weight of 354.58 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]iminobut-1-enyl]thallium is sourced from PubChem (CID 163923023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).