N-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide

C15H14N2O5 — CID 145371550

IUPACN-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide
SMILESC#CC(=O)CCC(NC(=O)c1ccccc1[N+](=O)[O-])C(C)=O
InChIInChI=1S/C15H14N2O5/c1-3-11(19)8-9-13(10(2)18)16-15(20)12-6-4-5-7-14(12)17(21)22/h1,4-7,13H,8-9H2,2H3,(H,16,20)
InChIKeyFLKKQJJBWXFPKR-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.26
Rot. Bonds7

About N-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide

N-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide (PubChem CID 145371550) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is N-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide
PubChem CID145371550
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC NameN-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide
SMILESC#CC(=O)CCC(NC(=O)c1ccccc1[N+](=O)[O-])C(C)=O
InChIInChI=1S/C15H14N2O5/c1-3-11(19)8-9-13(10(2)18)16-15(20)12-6-4-5-7-14(12)17(21)22/h1,4-7,13H,8-9H2,2H3,(H,16,20)
InChIKeyFLKKQJJBWXFPKR-UHFFFAOYSA-N
XLogP1.26
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', '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

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(2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid
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N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
N-[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]-2-nitrobenzamide
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(2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid
CID 175766216
N-[(1S)-2-hydroxy-1-phenylethyl]-2-nitrobenzamide
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2-nitro-N-(1-phenylbutan-2-yl)benzamide
CID 2972781
N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide
CID 64991410
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2-nitrobenzamide
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CID 800221

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide?
The IUPAC name of N-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide (CID 145371550) is N-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide?
The canonical SMILES for N-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide is C#CC(=O)CCC(NC(=O)c1ccccc1[N+](=O)[O-])C(C)=O.
What is the InChIKey of N-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide?
The InChIKey is FLKKQJJBWXFPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-3-11(19)8-9-13(10(2)18)16-15(20)12-6-4-5-7-14(12)17(21)22/h1,4-7,13H,8-9H2,2H3,(H,16,20).
What are the key properties of N-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide?
N-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide has a molecular weight of 302.29 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 145371550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).