2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide

C12H11ClN2O4 — CID 79823310

IUPAC2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H11ClN2O4/c1-3-6-14-12(16)8(2)19-9-4-5-11(15(17)18)10(13)7-9/h1,4-5,7-8H,6H2,2H3,(H,14,16)
InChIKeyBHZOMUSOYILRAR-UHFFFAOYSA-N
MW282.68 g/mol
LogP1.76
Rot. Bonds5

About 2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide

2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide (PubChem CID 79823310) has the molecular formula C12H11ClN2O4 and a molecular weight of 282.68 g/mol. Its IUPAC name is 2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide
PubChem CID79823310
Molecular FormulaC12H11ClN2O4
Molecular Weight282.68 g/mol
Exact Mass282.04
IUPAC Name2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H11ClN2O4/c1-3-6-14-12(16)8(2)19-9-4-5-11(15(17)18)10(13)7-9/h1,4-5,7-8H,6H2,2H3,(H,14,16)
InChIKeyBHZOMUSOYILRAR-UHFFFAOYSA-N
XLogP1.76
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 78977364
2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 47449675
2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 43244160
2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 102739601
2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide
CID 47145088
2-(7-hydroxynaphthalen-2-yl)oxy-N-prop-2-ynylpropanamide
CID 43326439
2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride
CID 82915575
2-(3-fluoro-4-nitrophenoxy)-N-(3-methylbutyl)propanamide
CID 79827324
3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 86796144
(2R)-N-(2-chlorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384201
2-[4-(2-hydroxypropyl)phenoxy]-N-prop-2-ynylpropanamide
CID 115495948
3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 61320366

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide?
The IUPAC name of 2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide (CID 79823310) is 2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Oc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide?
The InChIKey is BHZOMUSOYILRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4/c1-3-6-14-12(16)8(2)19-9-4-5-11(15(17)18)10(13)7-9/h1,4-5,7-8H,6H2,2H3,(H,14,16).
What are the key properties of 2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide?
2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide has a molecular weight of 282.68 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 79823310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).