N-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide

C13H14N2O4 — CID 114419001

IUPACN-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide
SMILESC#CC(C)NC(=O)c1cccc([N+](=O)[O-])c1OCC
InChIInChI=1S/C13H14N2O4/c1-4-9(3)14-13(16)10-7-6-8-11(15(17)18)12(10)19-5-2/h1,6-9H,5H2,2-3H3,(H,14,16)
InChIKeyYORGRQZOVHWPBY-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.75
Rot. Bonds5

About N-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide

N-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide (PubChem CID 114419001) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is N-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide
PubChem CID114419001
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC NameN-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide
SMILESC#CC(C)NC(=O)c1cccc([N+](=O)[O-])c1OCC
InChIInChI=1S/C13H14N2O4/c1-4-9(3)14-13(16)10-7-6-8-11(15(17)18)12(10)19-5-2/h1,6-9H,5H2,2-3H3,(H,14,16)
InChIKeyYORGRQZOVHWPBY-UHFFFAOYSA-N
XLogP1.75
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.75
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'}

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Related Compounds

2-ethoxy-N-(1-iodo-3-methylbutan-2-yl)-3-nitrobenzamide
CID 107859998
N-but-3-ynyl-2-ethoxy-3-nitrobenzamide
CID 113386676
N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide
CID 104981317
N-(1-cyanoethyl)-2-nitrobenzamide
CID 55139517
N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide
CID 61120058
heptyl 2-[(3-nitro-2-phenylmethoxybenzoyl)amino]propanoate
CID 139920460
3-amino-2-ethoxy-N-pent-4-yn-2-ylbenzamide
CID 113476869
1-(2-ethoxy-3-nitrophenyl)propan-2-one
CID 118824526
N-(3-ethylpentan-2-yl)-2-hydroxy-3-nitrobenzamide
CID 102741844
N-but-3-yn-2-yl-2,3-dimethylbenzamide
CID 114389941
8-nitro-N-propan-2-ylnaphthalene-1-carboxamide
CID 163233016
2-(3-methylbutoxy)-3-nitrobenzoic acid
CID 113355002

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide?
The IUPAC name of N-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide (CID 114419001) is N-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide is C#CC(C)NC(=O)c1cccc([N+](=O)[O-])c1OCC.
What is the InChIKey of N-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide?
The InChIKey is YORGRQZOVHWPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-4-9(3)14-13(16)10-7-6-8-11(15(17)18)12(10)19-5-2/h1,6-9H,5H2,2-3H3,(H,14,16).
What are the key properties of N-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide?
N-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide has a molecular weight of 262.26 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 114419001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).