N-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide

C14H16N2O3 — CID 4303276

IUPACN-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide
SMILESC#CC(C)(CC)NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O3/c1-4-14(3,5-2)15-13(17)10-11-6-8-12(9-7-11)16(18)19/h1,6-9H,5,10H2,2-3H3,(H,15,17)
InChIKeyJAKHUKSCRLGPHU-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.06
Rot. Bonds5

About N-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide

N-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide (PubChem CID 4303276) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is N-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide
PubChem CID4303276
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC NameN-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide
SMILESC#CC(C)(CC)NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O3/c1-4-14(3,5-2)15-13(17)10-11-6-8-12(9-7-11)16(18)19/h1,6-9H,5,10H2,2-3H3,(H,15,17)
InChIKeyJAKHUKSCRLGPHU-UHFFFAOYSA-N
XLogP2.06
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.06
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

2-(4-chlorophenyl)-N-(3-methylpent-1-yn-3-yl)acetamide
CID 4303275
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol
CID 23345638
N-(2-amino-2-ethylbutyl)-2-(4-nitrophenyl)acetamide
CID 81484734
N-(4-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide
CID 114202473
N-(2-amino-2-ethylbutyl)-2-(4-nitrophenyl)acetamide;hydrochloride
CID 119642438
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)acetamide
CID 35361318
potassium 2-(4-nitrophenyl)acetate
CID 15261201
N-(3,4-dimethylphenyl)-2-(4-nitrophenyl)acetamide
CID 4536667
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
(2R)-2-methyl-2-(4-nitroanilino)butanenitrile
CID 125486832
2-(4-ethylsulfonylphenyl)-N-(4-nitrophenyl)acetamide
CID 18587060

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide (CID 4303276) is N-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide is C#CC(C)(CC)NC(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide?
The InChIKey is JAKHUKSCRLGPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-4-14(3,5-2)15-13(17)10-11-6-8-12(9-7-11)16(18)19/h1,6-9H,5,10H2,2-3H3,(H,15,17).
What are the key properties of N-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide?
N-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide has a molecular weight of 260.29 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 4303276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).