3-(3-chlorophenyl)prop-2-ynamide

C9H6ClNO — CID 22355190

IUPAC3-(3-chlorophenyl)prop-2-ynamide
SMILESNC(=O)C#Cc1cccc(Cl)c1
InChIInChI=1S/C9H6ClNO/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,(H2,11,12)
InChIKeyAYHDTNJIKCKYHO-UHFFFAOYSA-N
MW179.61 g/mol
LogP1.18
Rot. Bonds

About 3-(3-chlorophenyl)prop-2-ynamide

3-(3-chlorophenyl)prop-2-ynamide (PubChem CID 22355190) has the molecular formula C9H6ClNO and a molecular weight of 179.61 g/mol. Its IUPAC name is 3-(3-chlorophenyl)prop-2-ynamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)prop-2-ynamide
PubChem CID22355190
Molecular FormulaC9H6ClNO
Molecular Weight179.61 g/mol
Exact Mass179.01
IUPAC Name3-(3-chlorophenyl)prop-2-ynamide
SMILESNC(=O)C#Cc1cccc(Cl)c1
InChIInChI=1S/C9H6ClNO/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,(H2,11,12)
InChIKeyAYHDTNJIKCKYHO-UHFFFAOYSA-N
XLogP1.18
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[3-(3-chlorophenyl)prop-2-ynyl]acetamide
CID 114777655
5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid
CID 90102723
(2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide
CID 97252215
3-(3-chlorophenyl)-N-(2-phenylethyl)prop-2-ynamide
CID 23627864
3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride
CID 67048219
(1R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexane-1-carboxamide
CID 91479889
ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate
CID 90548374
4-(3-chlorophenyl)-2-methylidenebut-3-yn-1-imine
CID 130222895
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide
CID 90548377
3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
CID 90548409
3-(3-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-ynamide
CID 68947547
1-[[4-[3-(3-chlorophenyl)-1-hydroxyprop-2-ynyl]phenyl]methyl]-1-hydroxyurea
CID 19018192

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)prop-2-ynamide?
The IUPAC name of 3-(3-chlorophenyl)prop-2-ynamide (CID 22355190) is 3-(3-chlorophenyl)prop-2-ynamide.
What is the SMILES notation for 3-(3-chlorophenyl)prop-2-ynamide?
The canonical SMILES for 3-(3-chlorophenyl)prop-2-ynamide is NC(=O)C#Cc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)prop-2-ynamide?
The InChIKey is AYHDTNJIKCKYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,(H2,11,12).
What are the key properties of 3-(3-chlorophenyl)prop-2-ynamide?
3-(3-chlorophenyl)prop-2-ynamide has a molecular weight of 179.61 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)prop-2-ynamide is sourced from PubChem (CID 22355190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).