N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide

C15H18N2O3 — CID 18165891

IUPACN-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide
SMILESC#CC(CC)(CC)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H18N2O3/c1-5-15(6-2,7-3)16-14(18)12-8-9-13(17(19)20)11(4)10-12/h1,8-10H,6-7H2,2-4H3,(H,16,18)
InChIKeyVASDGFCSFWGNDB-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.83
Rot. Bonds5

About N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide

N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide (PubChem CID 18165891) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide
PubChem CID18165891
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC NameN-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide
SMILESC#CC(CC)(CC)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H18N2O3/c1-5-15(6-2,7-3)16-14(18)12-8-9-13(17(19)20)11(4)10-12/h1,8-10H,6-7H2,2-4H3,(H,16,18)
InChIKeyVASDGFCSFWGNDB-UHFFFAOYSA-N
XLogP2.83
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide
CID 103579207
N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide
CID 106168375
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide
CID 103895543
N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide
CID 115884620
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
3-methyl-4-nitro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3985310
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide (CID 18165891) is N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide is C#CC(CC)(CC)NC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide?
The InChIKey is VASDGFCSFWGNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-5-15(6-2,7-3)16-14(18)12-8-9-13(17(19)20)11(4)10-12/h1,8-10H,6-7H2,2-4H3,(H,16,18).
What are the key properties of N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide?
N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide has a molecular weight of 274.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 18165891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).