2-chloro-N,N-bis(prop-2-ynyl)acetamide

C8H8ClNO — CID 55303695

IUPAC2-chloro-N,N-bis(prop-2-ynyl)acetamide
SMILESC#CCN(CC#C)C(=O)CCl
InChIInChI=1S/C8H8ClNO/c1-3-5-10(6-4-2)8(11)7-9/h1-2H,5-7H2
InChIKeyWVECKRTXZJBQIJ-UHFFFAOYSA-N
MW169.61 g/mol
LogP0.32
Rot. Bonds3

About 2-chloro-N,N-bis(prop-2-ynyl)acetamide

2-chloro-N,N-bis(prop-2-ynyl)acetamide (PubChem CID 55303695) has the molecular formula C8H8ClNO and a molecular weight of 169.61 g/mol. Its IUPAC name is 2-chloro-N,N-bis(prop-2-ynyl)acetamide.

Molecular Properties

Compound Name2-chloro-N,N-bis(prop-2-ynyl)acetamide
PubChem CID55303695
Molecular FormulaC8H8ClNO
Molecular Weight169.61 g/mol
Exact Mass169.03
IUPAC Name2-chloro-N,N-bis(prop-2-ynyl)acetamide
SMILESC#CCN(CC#C)C(=O)CCl
InChIInChI=1S/C8H8ClNO/c1-3-5-10(6-4-2)8(11)7-9/h1-2H,5-7H2
InChIKeyWVECKRTXZJBQIJ-UHFFFAOYSA-N
XLogP0.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.61
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-bis(prop-2-ynyl)acetamide?
The IUPAC name of 2-chloro-N,N-bis(prop-2-ynyl)acetamide (CID 55303695) is 2-chloro-N,N-bis(prop-2-ynyl)acetamide.
What is the SMILES notation for 2-chloro-N,N-bis(prop-2-ynyl)acetamide?
The canonical SMILES for 2-chloro-N,N-bis(prop-2-ynyl)acetamide is C#CCN(CC#C)C(=O)CCl.
What is the InChIKey of 2-chloro-N,N-bis(prop-2-ynyl)acetamide?
The InChIKey is WVECKRTXZJBQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO/c1-3-5-10(6-4-2)8(11)7-9/h1-2H,5-7H2.
What are the key properties of 2-chloro-N,N-bis(prop-2-ynyl)acetamide?
2-chloro-N,N-bis(prop-2-ynyl)acetamide has a molecular weight of 169.61 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis(prop-2-ynyl)acetamide is sourced from PubChem (CID 55303695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).