N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide

C17H15N3O4 — CID 90579304

IUPACN-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide
SMILESCc1ccc(OCC#CCNC(=O)c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C17H15N3O4/c1-13-4-9-16(12-19-13)24-11-3-2-10-18-17(21)14-5-7-15(8-6-14)20(22)23/h4-9,12H,10-11H2,1H3,(H,18,21)
InChIKeyWDBVLBDKTGZHIX-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.11
Rot. Bonds5

About N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide

N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide (PubChem CID 90579304) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide
PubChem CID90579304
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC NameN-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide
SMILESCc1ccc(OCC#CCNC(=O)c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C17H15N3O4/c1-13-4-9-16(12-19-13)24-11-3-2-10-18-17(21)14-5-7-15(8-6-14)20(22)23/h4-9,12H,10-11H2,1H3,(H,18,21)
InChIKeyWDBVLBDKTGZHIX-UHFFFAOYSA-N
XLogP2.11
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51325780
6-methyl-N-[2-[(3-nitrobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 8990926
2-(2-methoxyphenoxy)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]acetamide
CID 90579328
methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate
CID 142721853
6-(4-nitrophenoxy)hexa-2,4-diyn-1-ol
CID 23326342
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
ethane;2-methyl-5-nitropyridine
CID 123657002
N-(2-methoxy-5-nitrophenyl)-6-methylpyridine-3-carboxamide
CID 46511382
N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide
CID 889930
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
4-nitro-N-trimethylsilylbenzamide
CID 12726300

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide (CID 90579304) is N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide is Cc1ccc(OCC#CCNC(=O)c2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide?
The InChIKey is WDBVLBDKTGZHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-13-4-9-16(12-19-13)24-11-3-2-10-18-17(21)14-5-7-15(8-6-14)20(22)23/h4-9,12H,10-11H2,1H3,(H,18,21).
What are the key properties of N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide?
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide has a molecular weight of 325.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-4-nitrobenzamide is sourced from PubChem (CID 90579304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).