3-chloro-4-(dimethylamino)buta-1,2-dien-1-one

C6H8ClNO — CID 141299401

IUPAC3-chloro-4-(dimethylamino)buta-1,2-dien-1-one
SMILESCN(C)CC(Cl)=C=C=O
InChIInChI=1S/C6H8ClNO/c1-8(2)5-6(7)3-4-9/h5H2,1-2H3
InChIKeyVZIOZIOMOHWRTG-UHFFFAOYSA-N
MW145.59 g/mol
LogP0.66
Rot. Bonds2

About 3-chloro-4-(dimethylamino)buta-1,2-dien-1-one

3-chloro-4-(dimethylamino)buta-1,2-dien-1-one (PubChem CID 141299401) has the molecular formula C6H8ClNO and a molecular weight of 145.59 g/mol. Its IUPAC name is 3-chloro-4-(dimethylamino)buta-1,2-dien-1-one.

Molecular Properties

Compound Name3-chloro-4-(dimethylamino)buta-1,2-dien-1-one
PubChem CID141299401
Molecular FormulaC6H8ClNO
Molecular Weight145.59 g/mol
Exact Mass145.03
IUPAC Name3-chloro-4-(dimethylamino)buta-1,2-dien-1-one
SMILESCN(C)CC(Cl)=C=C=O
InChIInChI=1S/C6H8ClNO/c1-8(2)5-6(7)3-4-9/h5H2,1-2H3
InChIKeyVZIOZIOMOHWRTG-UHFFFAOYSA-N
XLogP0.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.59
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(dimethylamino)buta-1,2-dien-1-one?
The IUPAC name of 3-chloro-4-(dimethylamino)buta-1,2-dien-1-one (CID 141299401) is 3-chloro-4-(dimethylamino)buta-1,2-dien-1-one.
What is the SMILES notation for 3-chloro-4-(dimethylamino)buta-1,2-dien-1-one?
The canonical SMILES for 3-chloro-4-(dimethylamino)buta-1,2-dien-1-one is CN(C)CC(Cl)=C=C=O.
What is the InChIKey of 3-chloro-4-(dimethylamino)buta-1,2-dien-1-one?
The InChIKey is VZIOZIOMOHWRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO/c1-8(2)5-6(7)3-4-9/h5H2,1-2H3.
What are the key properties of 3-chloro-4-(dimethylamino)buta-1,2-dien-1-one?
3-chloro-4-(dimethylamino)buta-1,2-dien-1-one has a molecular weight of 145.59 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(dimethylamino)buta-1,2-dien-1-one is sourced from PubChem (CID 141299401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).