N-but-3-ynyl-2-ethoxy-3-nitrobenzamide

C13H14N2O4 — CID 113386676

IUPACN-but-3-ynyl-2-ethoxy-3-nitrobenzamide
SMILESC#CCCNC(=O)c1cccc([N+](=O)[O-])c1OCC
InChIInChI=1S/C13H14N2O4/c1-3-5-9-14-13(16)10-7-6-8-11(15(17)18)12(10)19-4-2/h1,6-8H,4-5,9H2,2H3,(H,14,16)
InChIKeyZHGLHPIMDPWDNE-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.75
Rot. Bonds6

About N-but-3-ynyl-2-ethoxy-3-nitrobenzamide

N-but-3-ynyl-2-ethoxy-3-nitrobenzamide (PubChem CID 113386676) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is N-but-3-ynyl-2-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-but-3-ynyl-2-ethoxy-3-nitrobenzamide
PubChem CID113386676
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC NameN-but-3-ynyl-2-ethoxy-3-nitrobenzamide
SMILESC#CCCNC(=O)c1cccc([N+](=O)[O-])c1OCC
InChIInChI=1S/C13H14N2O4/c1-3-5-9-14-13(16)10-7-6-8-11(15(17)18)12(10)19-4-2/h1,6-8H,4-5,9H2,2H3,(H,14,16)
InChIKeyZHGLHPIMDPWDNE-UHFFFAOYSA-N
XLogP1.75
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-but-3-ynyl-2-hydroxy-3-nitrobenzamide
CID 113264555
N-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide
CID 114419001
2-ethoxy-N-(1-iodo-3-methylbutan-2-yl)-3-nitrobenzamide
CID 107859998
2-hydroxy-3-nitro-N-prop-2-ynylbenzamide
CID 103746299
N-but-3-ynyl-5-hydroxy-2-nitrobenzamide
CID 102741872
2-ethoxy-N-pent-4-ynylbenzamide
CID 103709030
N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide
CID 2172330
1-(2-ethoxy-3-nitrophenyl)propan-2-one
CID 118824526
2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 112696624
N-[2-(ethylamino)ethyl]-2-nitrobenzamide
CID 62658043
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-2-ethoxy-3-nitrobenzamide?
The IUPAC name of N-but-3-ynyl-2-ethoxy-3-nitrobenzamide (CID 113386676) is N-but-3-ynyl-2-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-but-3-ynyl-2-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-but-3-ynyl-2-ethoxy-3-nitrobenzamide is C#CCCNC(=O)c1cccc([N+](=O)[O-])c1OCC.
What is the InChIKey of N-but-3-ynyl-2-ethoxy-3-nitrobenzamide?
The InChIKey is ZHGLHPIMDPWDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-3-5-9-14-13(16)10-7-6-8-11(15(17)18)12(10)19-4-2/h1,6-8H,4-5,9H2,2H3,(H,14,16).
What are the key properties of N-but-3-ynyl-2-ethoxy-3-nitrobenzamide?
N-but-3-ynyl-2-ethoxy-3-nitrobenzamide has a molecular weight of 262.26 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-2-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 113386676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).