3-chloro-N,N-dimethylbut-2-enamide

C6H10ClNO — CID 137318656

IUPAC3-chloro-N,N-dimethylbut-2-enamide
SMILESCC(Cl)=CC(=O)N(C)C
InChIInChI=1S/C6H10ClNO/c1-5(7)4-6(9)8(2)3/h4H,1-3H3
InChIKeyCQWMSAMHZQWPQK-UHFFFAOYSA-N
MW147.60 g/mol
LogP1.22
Rot. Bonds1

About 3-chloro-N,N-dimethylbut-2-enamide

3-chloro-N,N-dimethylbut-2-enamide (PubChem CID 137318656) has the molecular formula C6H10ClNO and a molecular weight of 147.60 g/mol. Its IUPAC name is 3-chloro-N,N-dimethylbut-2-enamide.

Molecular Properties

Compound Name3-chloro-N,N-dimethylbut-2-enamide
PubChem CID137318656
Molecular FormulaC6H10ClNO
Molecular Weight147.60 g/mol
Exact Mass147.05
IUPAC Name3-chloro-N,N-dimethylbut-2-enamide
SMILESCC(Cl)=CC(=O)N(C)C
InChIInChI=1S/C6H10ClNO/c1-5(7)4-6(9)8(2)3/h4H,1-3H3
InChIKeyCQWMSAMHZQWPQK-UHFFFAOYSA-N
XLogP1.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.60
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-chloro-N,N-dimethylbut-2-enamide?
The IUPAC name of 3-chloro-N,N-dimethylbut-2-enamide (CID 137318656) is 3-chloro-N,N-dimethylbut-2-enamide.
What is the SMILES notation for 3-chloro-N,N-dimethylbut-2-enamide?
The canonical SMILES for 3-chloro-N,N-dimethylbut-2-enamide is CC(Cl)=CC(=O)N(C)C.
What is the InChIKey of 3-chloro-N,N-dimethylbut-2-enamide?
The InChIKey is CQWMSAMHZQWPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO/c1-5(7)4-6(9)8(2)3/h4H,1-3H3.
What are the key properties of 3-chloro-N,N-dimethylbut-2-enamide?
3-chloro-N,N-dimethylbut-2-enamide has a molecular weight of 147.60 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 137318656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).