2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide

C9H13ClN2O2 — CID 106232693

IUPAC2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide
SMILESC#CC(CCC)NC(=O)NC(=O)CCl
InChIInChI=1S/C9H13ClN2O2/c1-3-5-7(4-2)11-9(14)12-8(13)6-10/h2,7H,3,5-6H2,1H3,(H2,11,12,13,14)
InChIKeyYRGHZUDXJPYTND-UHFFFAOYSA-N
MW216.67 g/mol
LogP0.85
Rot. Bonds4

About 2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide

2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide (PubChem CID 106232693) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide
PubChem CID106232693
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide
SMILESC#CC(CCC)NC(=O)NC(=O)CCl
InChIInChI=1S/C9H13ClN2O2/c1-3-5-7(4-2)11-9(14)12-8(13)6-10/h2,7H,3,5-6H2,1H3,(H2,11,12,13,14)
InChIKeyYRGHZUDXJPYTND-UHFFFAOYSA-N
XLogP0.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 114161407
5-chloro-N-hex-1-yn-3-ylpentanamide
CID 106227479
N-hex-1-yn-3-yl-4-(methylamino)butanamide
CID 106230477
(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232541
2-(hex-1-yn-3-ylamino)-2-oxoacetic acid
CID 106232888
N-hex-1-yn-3-yl-4-hydroxybutanamide
CID 106233004
(2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 106232614
N-hex-1-yn-3-yl-2-sulfanylpropanamide
CID 106229841
ethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate
CID 103528288
N-hex-1-yn-3-yl-2-methoxypropanamide
CID 103528920
N-hex-1-yn-3-ylhept-6-ynamide
CID 103528473
2-(2-chlorophenyl)-N-hex-1-yn-3-ylacetamide
CID 103528530

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide?
The IUPAC name of 2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide (CID 106232693) is 2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide?
The canonical SMILES for 2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide is C#CC(CCC)NC(=O)NC(=O)CCl.
What is the InChIKey of 2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide?
The InChIKey is YRGHZUDXJPYTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-3-5-7(4-2)11-9(14)12-8(13)6-10/h2,7H,3,5-6H2,1H3,(H2,11,12,13,14).
What are the key properties of 2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide?
2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide has a molecular weight of 216.67 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide is sourced from PubChem (CID 106232693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).